NP-MRD: Showing NP-Card for (42S-50R)42-hydroxypalytoxin (NP0008826)

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Record Information

Version

2.0

Created at

2020-12-09 06:19:17 UTC

Updated at

2021-07-15 17:01:32 UTC

NP-MRD ID

NP0008826

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(42S-50R)42-hydroxypalytoxin

Provided By

NPAtlas

Description

(42S-50R)42-hydroxypalytoxin is found in Trichodesmium. (42S-50R)42-hydroxypalytoxin was first documented in 2009 (PMID: 19852440). Based on a literature review very few articles have been published on (2S,3R,5R,6E,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,11S)-11-{[(1R,3S,5S,7R)-5-[(8S,9S)-9-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4E,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-20-{[(2R,3R,4R,5S,6R)-6-[(1Z,3R,4R)-5-[(1S,3R,5R,7R)-7-{2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl}-2,6-dioxabicyclo[3.2.1]Octan-3-yl]-3,4-dihydroxypent-1-en-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl}-2,8,9,10,17,18,19-heptahydroxy-14-methylidenehenicosa-3,5,12-trien-1-yl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-en-1-yl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8,9-dihydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]Octan-7-yl]methyl}-1,2,3,4,5-pentahydroxydodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(1E)-2-[(3-hydroxypropyl)-C-hydroxycarbonimidoyl]eth-1-en-1-yl]-3,7-dimethyldec-6-enimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120293D          

410419  0  0  0  0            999 V2000
   -2.4128    7.4523    9.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3902    6.9195    8.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    6.2868    6.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756    6.0120    6.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0443    6.3396    6.7246 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8737    7.2930    5.8199 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1120    7.4652    6.4716 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326    6.6649    4.5048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2060    6.4720    3.8337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9032    7.3034    3.4369 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3015    8.4658    2.9993 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9577    6.2558    2.3761 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6218    6.4787    1.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    5.7368    0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2034    6.0630   -0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    5.4031   -1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8373    4.2576   -0.6931 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2976    3.6622    0.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    3.1504   -1.6878 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8719    3.4375   -2.9052 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4000    4.3443   -3.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8853    3.8403   -5.0080 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6747    4.6368   -5.4150 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9637    4.2441   -6.6615 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4211    2.9904   -6.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158    5.2937   -7.1529 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6829    6.5328   -6.9533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295    5.3096   -6.6991 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7365    4.1205   -7.0656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4914    4.2788   -6.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6365    3.9712   -7.0549 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5938    3.2026   -6.1336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8884    4.0563   -5.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846    1.8925   -5.6840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8241    1.0940   -6.8369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585    1.0367   -4.8205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3609    1.5887   -3.5128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1827    0.6810   -2.6324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4587    1.4405   -1.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4241   -0.5373   -2.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520   -0.4593   -1.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4001   -1.4965   -1.1201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9599   -2.9106   -1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9405   -1.3444    0.3441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0076   -1.4186    1.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416   -2.2076    0.4971 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9392   -2.1991    1.8324 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2682   -0.8204    2.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453   -2.8429    1.5793 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064   -3.1825    2.7115 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3885   -4.5438    2.4541 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1888   -4.3818    1.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2939   -5.2547    3.3738 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4389   -4.5093    3.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588   -5.9343    4.5453 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6311   -6.9892    4.0078 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9289   -7.5734    5.1801 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8626   -8.5819    5.0004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2765   -8.1796    4.1049 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0624   -8.2302    2.6344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0018   -7.5857    1.7874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7266   -7.7124    0.3165 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5721   -7.1234   -0.0627 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1948   -7.6697   -1.3343 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6167   -8.1077   -0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219   -8.8734   -1.8943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9440   -8.8419   -1.5081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7370   -9.9358   -2.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9783   -8.9945   -0.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322   -7.4633   -1.7439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8300   -7.4927   -2.4292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3623   -6.0471   -2.6665 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4046   -5.3139   -3.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7198   -6.1293   -3.2265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5735   -5.0117   -3.5203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3248   -3.9286   -4.4726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0223   -4.3989   -5.9034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0021   -3.1472   -6.7472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7510   -3.3148   -8.1973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8697   -2.0753   -8.8816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962   -3.7270   -8.5362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9988   -4.8577   -7.8498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3923   -2.5380   -8.3248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8439   -1.5283   -9.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9527   -2.8948   -8.5382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7605   -3.2963   -9.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237   -1.7036   -8.2029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3839   -0.6618   -9.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852   -1.9130   -7.8195 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8378   -0.8156   -7.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529   -0.9357   -5.7624 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7719    0.3767   -5.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2348    0.1693   -3.6185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1280   -0.0352   -3.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541    1.0367   -2.5367 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3184    0.4446   -1.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344    2.4440   -2.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460    3.4177   -3.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240    2.9850   -1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775    4.4052   -1.5655 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3971    4.8659   -0.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    4.9073   -1.8915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4107    4.5918   -0.9847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1255    5.1694    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6261    5.2746   -1.5486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5045    6.6604   -1.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8802    5.0476   -0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8676    5.8284   -1.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0657    4.0591    0.1384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3194    3.8424    0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8855    2.6562    0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1484    2.3847    1.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7816    3.3290    2.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7281    1.1084    1.5304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9528    0.6939    2.1225 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1117   -0.8096    1.9220 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4181   -1.3355    2.4862 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4243   -2.6976    2.2460 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831   -2.0125   -5.0517 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4599   -1.5240   -4.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211   -3.0343   -6.1188 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8289   -4.2619   -5.4604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728   -3.2006   -7.1293 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9845   -4.2201   -8.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034   -6.9781   -0.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445   -2.7995    3.9639 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0195   -2.8793    5.0842 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688   -3.3783    4.0453 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3410   -2.9822    5.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916   -2.7661    2.8875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6920   -1.7721    3.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941    3.3389   -8.4058 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3637    2.9094   -8.8901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3519    2.7015  -10.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964    4.0506   -8.5829 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7633    3.7537   -9.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7845    2.3858   -5.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7777    2.1277   -6.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9768    1.6449   -4.6668 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7392    0.2653   -4.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5548    2.2265   -3.4492 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9584    2.4100   -3.5787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0226    6.1286    8.6203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6430    4.7354    8.4417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8046    3.7888    8.7732 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0942    3.9584   10.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6049    2.3953    8.3280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5731    1.7375    8.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9146    1.6347    8.2671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2576    1.1650    9.5077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0803    0.7336    7.1076 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4800    0.1072    7.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1283   -0.4485    7.1336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3922   -1.2792    5.8666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1160   -0.4080    4.8156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5054   -1.0162    3.7554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6039   -0.2852    2.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076    0.9218    2.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4249    1.6787    3.3548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1978    2.2679    4.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565    1.2541    3.7812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1680    0.4640    4.9221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1307    2.3977    4.1121 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2393    1.8922    4.5219 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1553    1.0544    5.7332 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4863    0.9875    6.5141 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652307012120293D          

410419  0  0  0  0            999 V2000
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183406  1  0  0  0  0
184407  1  6  0  0  0
185408  1  0  0  0  0
186409  1  1  0  0  0
187410  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008826

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C(\[H])=C(/[H])N([H])C(=O)[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C(\[H])=C(/C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[C@@]1([H])O[C@]([H])([C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]2([H])O[C@]3(O[C@]2(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C3([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@@](O[H])(C([H])([H])[C@]([H])(O[H])[C@]([H])(C(\[H])=C(/[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[C@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@@]4([H])O[C@@]([H])(C([H])([H])[C@]([H])(O[H])C(\[H])=C(\[H])/C(/[H])=C(\[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])C(\[H])=C(\[H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]5([H])O[C@]([H])(C(\[H])=C(\[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@@]6([H])O[C@@]7([H])C([H])([H])[C@]([H])(O[C@]7([H])C([H])([H])C([H])([H])[C@@]7([H])O[C@]([H])(C([H])([H])N([H])[H])C([H])([H])[C@@]7([H])O[H])C6([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])C3([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C129H223N3O55/c1-61(29-33-80(143)106(158)101(153)67(7)47-92-110(162)115(167)109(161)90(181-92)36-35-74(137)81(144)50-71-49-72-52-91(179-71)89(178-72)38-37-88-84(147)51-73(60-130)180-88)23-20-28-76(139)103(155)75(138)25-18-13-15-24-69(135)48-93-111(163)116(168)112(164)96(182-93)54-83(146)82(145)53-94-105(157)86(149)56-95(183-94)104(156)79(142)34-32-68(134)31-30-64(4)87(150)59-129(177)125(175)122(174)121(173)124(186-129)108(160)78(141)27-16-10-9-11-19-40-128-58-63(3)57-127(8,187-128)98(185-128)44-62(2)22-14-12-17-26-77(140)107(159)114(166)118(170)120(172)123-119(171)117(169)113(165)97(184-123)55-85(148)100(152)65(5)45-70(136)46-66(6)102(154)126(176)132-42-39-99(151)131-41-21-43-133/h13,15,18,20,23-24,30-31,35-36,39,42,45,62-64,66-98,100-125,133-150,152-175,177H,1,9-12,14,16-17,19,21-22,25-29,32-34,37-38,40-41,43-44,46-60,130H2,2-8H3,(H,131,151)(H,132,176)/b18-13+,23-20-,24-15-,31-30+,36-35-,42-39+,65-45+/t62-,63-,64-,66+,67+,68+,69+,70-,71-,72+,73-,74+,75+,76+,77+,78-,79+,80-,81+,82+,83+,84+,85-,86+,87-,88+,89+,90+,91-,92+,93-,94+,95-,96+,97+,98+,100+,101+,102-,103-,104+,105-,106+,107-,108-,109+,110-,111-,112+,113-,114-,115-,116+,117+,118+,119-,120-,121+,122+,123-,124+,125+,127+,128-,129-/m0/s1

> <INCHI_KEY>
AFGYWOQMAMWZKR-AXGWGWBPSA-N

> <FORMULA>
C129H223N3O55

> <MOLECULAR_WEIGHT>
2696.169

> <EXACT_MASS>
2694.474508293

> <JCHEM_ACCEPTOR_COUNT>
56

> <JCHEM_ATOM_COUNT>
410

> <JCHEM_AVERAGE_POLARIZABILITY>
279.754276735213

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
46

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,5R,6E,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,11S)-12-[(1R,3S,5S,7R)-5-[(8S,9S)-9-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4E,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-20-{[(2R,3R,4R,5S,6R)-6-[(1Z,4R)-5-[(1S,3R,5R,7R)-7-{2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl}-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-en-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl}-2,8,9,10,17,18,19-heptahydroxy-14-methylidenehenicosa-3,5,12-trien-1-yl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-en-1-yl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8,9-dihydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(1E)-2-[(3-hydroxypropyl)carbamoyl]eth-1-en-1-yl]-3,7-dimethyldec-6-enamide

> <JCHEM_LOGP>
-12.930984331111484

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.27430106995629

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.923876475384406

> <JCHEM_PKA_STRONGEST_BASIC>
9.171366887087812

> <JCHEM_POLAR_SURFACE_AREA>
1046.4100000000005

> <JCHEM_REFRACTIVITY>
668.799500000001

> <JCHEM_ROTATABLE_BOND_COUNT>
80

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,5R,6E,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,11S)-12-[(1R,3S,5S,7R)-5-[(8S,9S)-9-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4E,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-20-{[(2R,3R,4R,5S,6R)-6-[(1Z,4R)-5-[(1S,3R,5R,7R)-7-{2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl}-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-en-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl}-2,8,9,10,17,18,19-heptahydroxy-14-methylidenehenicosa-3,5,12-trien-1-yl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-en-1-yl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8,9-dihydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(1E)-2-[(3-hydroxypropyl)carbamoyl]eth-1-en-1-yl]-3,7-dimethyldec-6-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

410419  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -2.413   7.452   9.284  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.390   6.920   8.222  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.373   6.287   6.962  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.276   6.012   6.269  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.044   6.340   6.725  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.874   7.293   5.820  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.112   7.465   6.472  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.033   6.665   4.505  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.206   6.472   3.834  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.903   7.303   3.437  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.302   8.466   2.999  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.958   6.256   2.376  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.622   6.479   1.126  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.630   5.737   0.612  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.203   6.063  -0.656  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.176   5.403  -1.220  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.837   4.258  -0.693  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.298   3.662   0.454  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.066   3.150  -1.688  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.872   3.438  -2.905  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.400   4.344  -3.805  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.885   3.840  -5.008  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.675   4.637  -5.415  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.964   4.244  -6.662  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.421   2.990  -6.688  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.016   5.294  -7.153  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.683   6.533  -6.953  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.630   5.310  -6.699  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.737   4.120  -7.066  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.491   4.279  -6.478  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.637   3.971  -7.055  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.594   3.203  -6.134  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.888   4.056  -5.079  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.085   1.893  -5.684  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.824   1.094  -6.837  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.958   1.037  -4.821  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.361   1.589  -3.513  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.183   0.681  -2.632  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.459   1.440  -1.482  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.424  -0.537  -2.142  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.252  -0.459  -1.623  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.400  -1.496  -1.120  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.960  -2.911  -1.199  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.941  -1.344   0.344  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.008  -1.419   1.161  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.242  -2.208   0.497  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.939  -2.199   1.832  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.268  -0.820   2.020  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.145  -2.843   1.579  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.906  -3.183   2.712  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.389  -4.544   2.454  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.189  -4.382   1.238  0.00  0.00           O+0
HETATM   53  C   UNK     0       4.294  -5.255   3.374  0.00  0.00           C+0
HETATM   54  O   UNK     0       5.439  -4.509   3.710  0.00  0.00           O+0
HETATM   55  C   UNK     0       3.659  -5.934   4.545  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.631  -6.989   4.008  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.929  -7.573   5.180  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.863  -8.582   5.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.277  -8.180   4.105  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.062  -8.230   2.634  0.00  0.00           C+0
HETATM   61  C   UNK     0      -1.002  -7.586   1.787  0.00  0.00           C+0
HETATM   62  C   UNK     0      -0.727  -7.712   0.317  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.572  -7.123  -0.063  0.00  0.00           C+0
HETATM   64  C   UNK     0       1.195  -7.670  -1.334  0.00  0.00           C+0
HETATM   65  C   UNK     0       2.617  -8.108  -0.967  0.00  0.00           C+0
HETATM   66  C   UNK     0       0.522  -8.873  -1.894  0.00  0.00           C+0
HETATM   67  C   UNK     0      -0.944  -8.842  -1.508  0.00  0.00           C+0
HETATM   68  C   UNK     0      -1.737  -9.936  -2.152  0.00  0.00           C+0
HETATM   69  O   UNK     0      -0.978  -8.995  -0.141  0.00  0.00           O+0
HETATM   70  C   UNK     0      -1.532  -7.463  -1.744  0.00  0.00           C+0
HETATM   71  C   UNK     0      -2.830  -7.493  -2.429  0.00  0.00           C+0
HETATM   72  C   UNK     0      -3.362  -6.047  -2.667  0.00  0.00           C+0
HETATM   73  C   UNK     0      -2.405  -5.314  -3.571  0.00  0.00           C+0
HETATM   74  C   UNK     0      -4.720  -6.129  -3.227  0.00  0.00           C+0
HETATM   75  C   UNK     0      -5.574  -5.012  -3.520  0.00  0.00           C+0
HETATM   76  C   UNK     0      -5.325  -3.929  -4.473  0.00  0.00           C+0
HETATM   77  C   UNK     0      -5.022  -4.399  -5.903  0.00  0.00           C+0
HETATM   78  C   UNK     0      -5.002  -3.147  -6.747  0.00  0.00           C+0
HETATM   79  C   UNK     0      -4.751  -3.315  -8.197  0.00  0.00           C+0
HETATM   80  O   UNK     0      -4.870  -2.075  -8.882  0.00  0.00           O+0
HETATM   81  C   UNK     0      -3.296  -3.727  -8.536  0.00  0.00           C+0
HETATM   82  O   UNK     0      -2.999  -4.858  -7.850  0.00  0.00           O+0
HETATM   83  C   UNK     0      -2.392  -2.538  -8.325  0.00  0.00           C+0
HETATM   84  O   UNK     0      -2.844  -1.528  -9.207  0.00  0.00           O+0
HETATM   85  C   UNK     0      -0.953  -2.895  -8.538  0.00  0.00           C+0
HETATM   86  O   UNK     0      -0.761  -3.296  -9.843  0.00  0.00           O+0
HETATM   87  C   UNK     0      -0.124  -1.704  -8.203  0.00  0.00           C+0
HETATM   88  O   UNK     0      -0.384  -0.662  -9.065  0.00  0.00           O+0
HETATM   89  C   UNK     0       1.285  -1.913  -7.819  0.00  0.00           C+0
HETATM   90  O   UNK     0       1.838  -0.816  -7.074  0.00  0.00           O+0
HETATM   91  C   UNK     0       1.453  -0.936  -5.762  0.00  0.00           C+0
HETATM   92  C   UNK     0       1.772   0.377  -5.001  0.00  0.00           C+0
HETATM   93  C   UNK     0       1.235   0.169  -3.619  0.00  0.00           C+0
HETATM   94  O   UNK     0      -0.128  -0.035  -3.756  0.00  0.00           O+0
HETATM   95  C   UNK     0       1.654   1.037  -2.537  0.00  0.00           C+0
HETATM   96  O   UNK     0       1.318   0.445  -1.261  0.00  0.00           O+0
HETATM   97  C   UNK     0       1.234   2.444  -2.491  0.00  0.00           C+0
HETATM   98  C   UNK     0       1.646   3.418  -3.532  0.00  0.00           C+0
HETATM   99  C   UNK     0       0.424   2.985  -1.527  0.00  0.00           C+0
HETATM  100  C   UNK     0       0.078   4.405  -1.565  0.00  0.00           C+0
HETATM  101  O   UNK     0       0.397   4.866  -0.236  0.00  0.00           O+0
HETATM  102  C   UNK     0      -1.245   4.907  -1.892  0.00  0.00           C+0
HETATM  103  C   UNK     0      -2.411   4.592  -0.985  0.00  0.00           C+0
HETATM  104  C   UNK     0      -2.126   5.169   0.385  0.00  0.00           C+0
HETATM  105  C   UNK     0      -3.626   5.275  -1.549  0.00  0.00           C+0
HETATM  106  O   UNK     0      -3.505   6.660  -1.698  0.00  0.00           O+0
HETATM  107  C   UNK     0      -4.880   5.048  -0.808  0.00  0.00           C+0
HETATM  108  O   UNK     0      -5.868   5.828  -1.062  0.00  0.00           O+0
HETATM  109  N   UNK     0      -5.066   4.059   0.138  0.00  0.00           N+0
HETATM  110  C   UNK     0      -6.319   3.842   0.822  0.00  0.00           C+0
HETATM  111  C   UNK     0      -6.886   2.656   0.835  0.00  0.00           C+0
HETATM  112  C   UNK     0      -8.148   2.385   1.505  0.00  0.00           C+0
HETATM  113  O   UNK     0      -8.782   3.329   2.106  0.00  0.00           O+0
HETATM  114  N   UNK     0      -8.728   1.108   1.530  0.00  0.00           N+0
HETATM  115  C   UNK     0      -9.953   0.694   2.123  0.00  0.00           C+0
HETATM  116  C   UNK     0     -10.112  -0.810   1.922  0.00  0.00           C+0
HETATM  117  C   UNK     0     -11.418  -1.335   2.486  0.00  0.00           C+0
HETATM  118  O   UNK     0     -11.424  -2.698   2.246  0.00  0.00           O+0
HETATM  119  C   UNK     0       2.283  -2.013  -5.052  0.00  0.00           C+0
HETATM  120  O   UNK     0       3.460  -1.524  -4.517  0.00  0.00           O+0
HETATM  121  C   UNK     0       2.721  -3.034  -6.119  0.00  0.00           C+0
HETATM  122  O   UNK     0       2.829  -4.262  -5.460  0.00  0.00           O+0
HETATM  123  C   UNK     0       1.573  -3.201  -7.129  0.00  0.00           C+0
HETATM  124  O   UNK     0       1.984  -4.220  -8.010  0.00  0.00           O+0
HETATM  125  O   UNK     0      -1.703  -6.978  -0.415  0.00  0.00           O+0
HETATM  126  C   UNK     0       2.244  -2.800   3.964  0.00  0.00           C+0
HETATM  127  O   UNK     0       3.019  -2.879   5.084  0.00  0.00           O+0
HETATM  128  C   UNK     0       0.869  -3.378   4.045  0.00  0.00           C+0
HETATM  129  O   UNK     0       0.341  -2.982   5.279  0.00  0.00           O+0
HETATM  130  C   UNK     0       0.092  -2.766   2.888  0.00  0.00           C+0
HETATM  131  O   UNK     0      -0.692  -1.772   3.449  0.00  0.00           O+0
HETATM  132  C   UNK     0      -1.694   3.339  -8.406  0.00  0.00           C+0
HETATM  133  C   UNK     0      -0.364   2.909  -8.890  0.00  0.00           C+0
HETATM  134  O   UNK     0      -0.352   2.701 -10.274  0.00  0.00           O+0
HETATM  135  C   UNK     0       0.596   4.051  -8.583  0.00  0.00           C+0
HETATM  136  O   UNK     0       1.763   3.754  -9.265  0.00  0.00           O+0
HETATM  137  C   UNK     0       5.785   2.386  -5.156  0.00  0.00           C+0
HETATM  138  O   UNK     0       5.778   2.128  -6.563  0.00  0.00           O+0
HETATM  139  C   UNK     0       6.977   1.645  -4.667  0.00  0.00           C+0
HETATM  140  O   UNK     0       6.739   0.265  -4.561  0.00  0.00           O+0
HETATM  141  C   UNK     0       7.555   2.227  -3.449  0.00  0.00           C+0
HETATM  142  O   UNK     0       8.958   2.410  -3.579  0.00  0.00           O+0
HETATM  143  C   UNK     0      -4.023   6.129   8.620  0.00  0.00           C+0
HETATM  144  C   UNK     0      -3.643   4.735   8.442  0.00  0.00           C+0
HETATM  145  C   UNK     0      -4.805   3.789   8.773  0.00  0.00           C+0
HETATM  146  O   UNK     0      -5.094   3.958  10.117  0.00  0.00           O+0
HETATM  147  C   UNK     0      -4.605   2.395   8.328  0.00  0.00           C+0
HETATM  148  O   UNK     0      -3.573   1.738   8.899  0.00  0.00           O+0
HETATM  149  C   UNK     0      -5.915   1.635   8.267  0.00  0.00           C+0
HETATM  150  O   UNK     0      -6.258   1.165   9.508  0.00  0.00           O+0
HETATM  151  C   UNK     0      -6.080   0.734   7.108  0.00  0.00           C+0
HETATM  152  C   UNK     0      -7.480   0.107   7.236  0.00  0.00           C+0
HETATM  153  C   UNK     0      -5.128  -0.449   7.134  0.00  0.00           C+0
HETATM  154  C   UNK     0      -5.392  -1.279   5.867  0.00  0.00           C+0
HETATM  155  O   UNK     0      -5.116  -0.408   4.816  0.00  0.00           O+0
HETATM  156  C   UNK     0      -4.505  -1.016   3.755  0.00  0.00           C+0
HETATM  157  C   UNK     0      -4.604  -0.285   2.488  0.00  0.00           C+0
HETATM  158  C   UNK     0      -4.108   0.922   2.339  0.00  0.00           C+0
HETATM  159  C   UNK     0      -3.425   1.679   3.355  0.00  0.00           C+0
HETATM  160  O   UNK     0      -4.198   2.268   4.358  0.00  0.00           O+0
HETATM  161  C   UNK     0      -2.057   1.254   3.781  0.00  0.00           C+0
HETATM  162  O   UNK     0      -2.168   0.464   4.922  0.00  0.00           O+0
HETATM  163  C   UNK     0      -1.131   2.398   4.112  0.00  0.00           C+0
HETATM  164  C   UNK     0       0.239   1.892   4.522  0.00  0.00           C+0
HETATM  165  C   UNK     0       0.155   1.054   5.733  0.00  0.00           C+0
HETATM  166  C   UNK     0       1.486   0.988   6.514  0.00  0.00           C+0
HETATM  167  C   UNK     0       1.959   2.425   6.629  0.00  0.00           C+0
HETATM  168  C   UNK     0       2.319   2.668   5.151  0.00  0.00           C+0
HETATM  169  O   UNK     0       1.096   2.957   4.548  0.00  0.00           O+0
HETATM  170  C   UNK     0       2.865   1.328   4.782  0.00  0.00           C+0
HETATM  171  C   UNK     0       4.389   1.323   4.806  0.00  0.00           C+0
HETATM  172  C   UNK     0       4.975   2.307   3.856  0.00  0.00           C+0
HETATM  173  C   UNK     0       6.500   2.224   3.905  0.00  0.00           C+0
HETATM  174  O   UNK     0       7.027   3.134   3.026  0.00  0.00           O+0
HETATM  175  C   UNK     0       8.143   3.751   3.538  0.00  0.00           C+0
HETATM  176  C   UNK     0       9.335   3.806   2.638  0.00  0.00           C+0
HETATM  177  N   UNK     0       9.049   4.539   1.404  0.00  0.00           N+0
HETATM  178  C   UNK     0       8.418   3.123   4.880  0.00  0.00           C+0
HETATM  179  C   UNK     0       7.035   2.567   5.266  0.00  0.00           C+0
HETATM  180  O   UNK     0       6.372   3.619   5.887  0.00  0.00           O+0
HETATM  181  O   UNK     0       2.409   0.390   5.667  0.00  0.00           O+0
HETATM  182  C   UNK     0      -5.313  -2.336   3.551  0.00  0.00           C+0
HETATM  183  O   UNK     0      -5.040  -2.824   2.281  0.00  0.00           O+0
HETATM  184  C   UNK     0      -4.785  -3.308   4.584  0.00  0.00           C+0
HETATM  185  O   UNK     0      -5.738  -4.311   4.749  0.00  0.00           O+0
HETATM  186  C   UNK     0      -4.601  -2.508   5.874  0.00  0.00           C+0
HETATM  187  O   UNK     0      -3.247  -2.282   6.135  0.00  0.00           O+0
HETATM  188  H   UNK     0      -3.283   7.709   9.938  0.00  0.00           H+0
HETATM  189  H   UNK     0      -1.471   7.762   9.813  0.00  0.00           H+0
HETATM  190  H   UNK     0      -3.299   5.993   6.385  0.00  0.00           H+0
HETATM  191  H   UNK     0      -1.428   5.486   5.310  0.00  0.00           H+0
HETATM  192  H   UNK     0       0.669   5.359   6.593  0.00  0.00           H+0
HETATM  193  H   UNK     0       0.204   6.540   7.787  0.00  0.00           H+0
HETATM  194  H   UNK     0       0.343   8.244   5.770  0.00  0.00           H+0
HETATM  195  H   UNK     0       2.662   8.075   5.957  0.00  0.00           H+0
HETATM  196  H   UNK     0       1.407   5.577   4.604  0.00  0.00           H+0
HETATM  197  H   UNK     0      -0.466   7.372   3.510  0.00  0.00           H+0
HETATM  198  H   UNK     0       2.921   7.574   3.808  0.00  0.00           H+0
HETATM  199  H   UNK     0       1.941   9.228   2.851  0.00  0.00           H+0
HETATM  200  H   UNK     0       0.926   5.837   2.225  0.00  0.00           H+0
HETATM  201  H   UNK     0       2.518   5.344   2.863  0.00  0.00           H+0
HETATM  202  H   UNK     0       2.313   7.331   0.474  0.00  0.00           H+0
HETATM  203  H   UNK     0       3.920   4.943   1.238  0.00  0.00           H+0
HETATM  204  H   UNK     0       3.835   6.944  -1.238  0.00  0.00           H+0
HETATM  205  H   UNK     0       5.531   5.759  -2.220  0.00  0.00           H+0
HETATM  206  H   UNK     0       6.897   4.574  -0.363  0.00  0.00           H+0
HETATM  207  H   UNK     0       4.855   2.789   0.285  0.00  0.00           H+0
HETATM  208  H   UNK     0       5.043   2.800  -2.017  0.00  0.00           H+0
HETATM  209  H   UNK     0       6.550   2.322  -1.073  0.00  0.00           H+0
HETATM  210  H   UNK     0       7.788   4.034  -2.441  0.00  0.00           H+0
HETATM  211  H   UNK     0       6.688   4.172  -5.768  0.00  0.00           H+0
HETATM  212  H   UNK     0       3.974   4.609  -4.567  0.00  0.00           H+0
HETATM  213  H   UNK     0       5.013   5.735  -5.550  0.00  0.00           H+0
HETATM  214  H   UNK     0       4.797   4.209  -7.452  0.00  0.00           H+0
HETATM  215  H   UNK     0       3.400   2.602  -7.586  0.00  0.00           H+0
HETATM  216  H   UNK     0       3.071   5.223  -8.307  0.00  0.00           H+0
HETATM  217  H   UNK     0       4.410   6.671  -7.620  0.00  0.00           H+0
HETATM  218  H   UNK     0       1.626   5.375  -5.590  0.00  0.00           H+0
HETATM  219  H   UNK     0       1.140   6.244  -7.120  0.00  0.00           H+0
HETATM  220  H   UNK     0       1.202   3.208  -6.715  0.00  0.00           H+0
HETATM  221  H   UNK     0      -2.187   5.003  -7.194  0.00  0.00           H+0
HETATM  222  H   UNK     0      -3.560   3.035  -6.663  0.00  0.00           H+0
HETATM  223  H   UNK     0      -3.124   4.918  -5.468  0.00  0.00           H+0
HETATM  224  H   UNK     0      -1.113   2.060  -5.158  0.00  0.00           H+0
HETATM  225  H   UNK     0      -2.724   0.683  -7.014  0.00  0.00           H+0
HETATM  226  H   UNK     0      -2.598  -0.011  -4.746  0.00  0.00           H+0
HETATM  227  H   UNK     0      -3.920   0.889  -5.449  0.00  0.00           H+0
HETATM  228  H   UNK     0      -3.925   2.543  -3.715  0.00  0.00           H+0
HETATM  229  H   UNK     0      -2.482   1.915  -2.922  0.00  0.00           H+0
HETATM  230  H   UNK     0      -5.113   0.442  -3.119  0.00  0.00           H+0
HETATM  231  H   UNK     0      -5.164   2.094  -1.733  0.00  0.00           H+0
HETATM  232  H   UNK     0      -3.965  -1.472  -2.271  0.00  0.00           H+0
HETATM  233  H   UNK     0      -1.831   0.585  -1.559  0.00  0.00           H+0
HETATM  234  H   UNK     0      -0.404  -1.587  -1.660  0.00  0.00           H+0
HETATM  235  H   UNK     0      -1.158  -3.638  -1.528  0.00  0.00           H+0
HETATM  236  H   UNK     0      -2.807  -3.020  -1.903  0.00  0.00           H+0
HETATM  237  H   UNK     0      -2.297  -3.301  -0.239  0.00  0.00           H+0
HETATM  238  H   UNK     0      -0.589  -0.233   0.450  0.00  0.00           H+0
HETATM  239  H   UNK     0      -2.402  -2.256   1.406  0.00  0.00           H+0
HETATM  240  H   UNK     0      -0.119  -3.279   0.369  0.00  0.00           H+0
HETATM  241  H   UNK     0       0.973  -2.107  -0.342  0.00  0.00           H+0
HETATM  242  H   UNK     0       1.800  -0.579   1.225  0.00  0.00           H+0
HETATM  243  H   UNK     0       3.823  -2.503   2.611  0.00  0.00           H+0
HETATM  244  H   UNK     0       2.571  -5.212   2.046  0.00  0.00           H+0
HETATM  245  H   UNK     0       4.200  -5.229   0.767  0.00  0.00           H+0
HETATM  246  H   UNK     0       4.769  -6.144   2.794  0.00  0.00           H+0
HETATM  247  H   UNK     0       5.262  -3.547   3.652  0.00  0.00           H+0
HETATM  248  H   UNK     0       4.425  -6.559   5.085  0.00  0.00           H+0
HETATM  249  H   UNK     0       3.108  -5.379   5.256  0.00  0.00           H+0
HETATM  250  H   UNK     0       1.888  -6.383   3.460  0.00  0.00           H+0
HETATM  251  H   UNK     0       3.164  -7.739   3.447  0.00  0.00           H+0
HETATM  252  H   UNK     0       2.679  -7.938   5.967  0.00  0.00           H+0
HETATM  253  H   UNK     0       1.446  -6.703   5.763  0.00  0.00           H+0
HETATM  254  H   UNK     0       1.248  -9.574   4.689  0.00  0.00           H+0
HETATM  255  H   UNK     0       0.419  -8.792   6.021  0.00  0.00           H+0
HETATM  256  H   UNK     0      -0.743  -7.200   4.384  0.00  0.00           H+0
HETATM  257  H   UNK     0      -1.121  -8.917   4.227  0.00  0.00           H+0
HETATM  258  H   UNK     0      -0.010  -9.359   2.311  0.00  0.00           H+0
HETATM  259  H   UNK     0       1.054  -7.974   2.430  0.00  0.00           H+0
HETATM  260  H   UNK     0      -2.020  -7.950   2.052  0.00  0.00           H+0
HETATM  261  H   UNK     0      -0.950  -6.485   2.033  0.00  0.00           H+0
HETATM  262  H   UNK     0       0.379  -6.024  -0.269  0.00  0.00           H+0
HETATM  263  H   UNK     0       1.304  -7.116   0.750  0.00  0.00           H+0
HETATM  264  H   UNK     0       1.341  -6.843  -2.096  0.00  0.00           H+0
HETATM  265  H   UNK     0       2.610  -8.877  -0.160  0.00  0.00           H+0
HETATM  266  H   UNK     0       3.267  -7.276  -0.717  0.00  0.00           H+0
HETATM  267  H   UNK     0       3.038  -8.662  -1.861  0.00  0.00           H+0
HETATM  268  H   UNK     0       0.670  -8.884  -2.979  0.00  0.00           H+0
HETATM  269  H   UNK     0       0.959  -9.798  -1.413  0.00  0.00           H+0
HETATM  270  H   UNK     0      -2.743  -9.979  -1.662  0.00  0.00           H+0
HETATM  271  H   UNK     0      -1.240 -10.899  -1.839  0.00  0.00           H+0
HETATM  272  H   UNK     0      -1.763  -9.936  -3.236  0.00  0.00           H+0
HETATM  273  H   UNK     0      -0.741  -6.850  -2.200  0.00  0.00           H+0
HETATM  274  H   UNK     0      -2.890  -8.016  -3.382  0.00  0.00           H+0
HETATM  275  H   UNK     0      -3.598  -7.916  -1.710  0.00  0.00           H+0
HETATM  276  H   UNK     0      -3.410  -5.603  -1.654  0.00  0.00           H+0
HETATM  277  H   UNK     0      -2.269  -5.918  -4.529  0.00  0.00           H+0
HETATM  278  H   UNK     0      -2.725  -4.319  -3.875  0.00  0.00           H+0
HETATM  279  H   UNK     0      -1.369  -5.306  -3.156  0.00  0.00           H+0
HETATM  280  H   UNK     0      -4.709  -6.813  -4.167  0.00  0.00           H+0
HETATM  281  H   UNK     0      -5.306  -6.815  -2.505  0.00  0.00           H+0
HETATM  282  H   UNK     0      -6.643  -5.436  -3.662  0.00  0.00           H+0
HETATM  283  H   UNK     0      -5.750  -4.472  -2.491  0.00  0.00           H+0
HETATM  284  H   UNK     0      -4.602  -3.166  -4.209  0.00  0.00           H+0
HETATM  285  H   UNK     0      -6.328  -3.370  -4.622  0.00  0.00           H+0
HETATM  286  H   UNK     0      -4.071  -4.965  -5.906  0.00  0.00           H+0
HETATM  287  H   UNK     0      -5.849  -5.072  -6.206  0.00  0.00           H+0
HETATM  288  H   UNK     0      -6.040  -2.687  -6.658  0.00  0.00           H+0
HETATM  289  H   UNK     0      -4.283  -2.433  -6.262  0.00  0.00           H+0
HETATM  290  H   UNK     0      -5.400  -4.020  -8.696  0.00  0.00           H+0
HETATM  291  H   UNK     0      -5.666  -1.653  -8.431  0.00  0.00           H+0
HETATM  292  H   UNK     0      -3.364  -3.971  -9.628  0.00  0.00           H+0
HETATM  293  H   UNK     0      -2.830  -5.608  -8.499  0.00  0.00           H+0
HETATM  294  H   UNK     0      -2.547  -2.131  -7.272  0.00  0.00           H+0
HETATM  295  H   UNK     0      -2.703  -0.633  -8.909  0.00  0.00           H+0
HETATM  296  H   UNK     0      -0.775  -3.744  -7.820  0.00  0.00           H+0
HETATM  297  H   UNK     0      -1.286  -2.692 -10.425  0.00  0.00           H+0
HETATM  298  H   UNK     0      -0.624  -1.311  -7.219  0.00  0.00           H+0
HETATM  299  H   UNK     0       0.361  -0.335  -9.593  0.00  0.00           H+0
HETATM  300  H   UNK     0       1.899  -1.901  -8.757  0.00  0.00           H+0
HETATM  301  H   UNK     0       0.393  -1.067  -5.675  0.00  0.00           H+0
HETATM  302  H   UNK     0       2.853   0.541  -5.059  0.00  0.00           H+0
HETATM  303  H   UNK     0       1.161   1.147  -5.501  0.00  0.00           H+0
HETATM  304  H   UNK     0       1.640  -0.888  -3.299  0.00  0.00           H+0
HETATM  305  H   UNK     0      -0.322  -0.973  -3.887  0.00  0.00           H+0
HETATM  306  H   UNK     0       2.798   0.985  -2.482  0.00  0.00           H+0
HETATM  307  H   UNK     0       1.677   1.084  -0.609  0.00  0.00           H+0
HETATM  308  H   UNK     0       2.234   2.883  -4.279  0.00  0.00           H+0
HETATM  309  H   UNK     0       0.806   4.003  -3.916  0.00  0.00           H+0
HETATM  310  H   UNK     0       2.362   4.104  -3.021  0.00  0.00           H+0
HETATM  311  H   UNK     0       0.072   2.323  -0.761  0.00  0.00           H+0
HETATM  312  H   UNK     0       0.864   4.986  -2.162  0.00  0.00           H+0
HETATM  313  H   UNK     0       0.464   4.067   0.325  0.00  0.00           H+0
HETATM  314  H   UNK     0      -1.513   4.724  -2.961  0.00  0.00           H+0
HETATM  315  H   UNK     0      -1.206   6.064  -1.877  0.00  0.00           H+0
HETATM  316  H   UNK     0      -2.576   3.497  -0.902  0.00  0.00           H+0
HETATM  317  H   UNK     0      -1.487   6.095   0.331  0.00  0.00           H+0
HETATM  318  H   UNK     0      -1.753   4.446   1.105  0.00  0.00           H+0
HETATM  319  H   UNK     0      -3.082   5.573   0.848  0.00  0.00           H+0
HETATM  320  H   UNK     0      -3.733   4.910  -2.623  0.00  0.00           H+0
HETATM  321  H   UNK     0      -4.143   7.171  -1.106  0.00  0.00           H+0
HETATM  322  H   UNK     0      -4.260   3.435   0.386  0.00  0.00           H+0
HETATM  323  H   UNK     0      -6.765   4.705   1.325  0.00  0.00           H+0
HETATM  324  H   UNK     0      -6.351   1.873   0.316  0.00  0.00           H+0
HETATM  325  H   UNK     0      -8.147   0.349   1.022  0.00  0.00           H+0
HETATM  326  H   UNK     0      -9.999   0.873   3.217  0.00  0.00           H+0
HETATM  327  H   UNK     0     -10.854   1.137   1.625  0.00  0.00           H+0
HETATM  328  H   UNK     0     -10.037  -1.125   0.877  0.00  0.00           H+0
HETATM  329  H   UNK     0      -9.285  -1.349   2.469  0.00  0.00           H+0
HETATM  330  H   UNK     0     -12.285  -0.915   1.944  0.00  0.00           H+0
HETATM  331  H   UNK     0     -11.486  -1.201   3.572  0.00  0.00           H+0
HETATM  332  H   UNK     0     -11.496  -3.243   3.053  0.00  0.00           H+0
HETATM  333  H   UNK     0       1.657  -2.566  -4.345  0.00  0.00           H+0
HETATM  334  H   UNK     0       3.690  -2.105  -3.721  0.00  0.00           H+0
HETATM  335  H   UNK     0       3.639  -2.726  -6.626  0.00  0.00           H+0
HETATM  336  H   UNK     0       1.882  -4.603  -5.347  0.00  0.00           H+0
HETATM  337  H   UNK     0       0.740  -3.613  -6.538  0.00  0.00           H+0
HETATM  338  H   UNK     0       2.038  -5.062  -7.505  0.00  0.00           H+0
HETATM  339  H   UNK     0       2.063  -1.668   3.874  0.00  0.00           H+0
HETATM  340  H   UNK     0       2.522  -2.697   5.920  0.00  0.00           H+0
HETATM  341  H   UNK     0       0.775  -4.450   3.995  0.00  0.00           H+0
HETATM  342  H   UNK     0       0.536  -3.688   5.923  0.00  0.00           H+0
HETATM  343  H   UNK     0      -0.637  -3.539   2.492  0.00  0.00           H+0
HETATM  344  H   UNK     0      -0.992  -1.972   4.362  0.00  0.00           H+0
HETATM  345  H   UNK     0      -2.074   4.090  -9.186  0.00  0.00           H+0
HETATM  346  H   UNK     0      -2.467   2.529  -8.502  0.00  0.00           H+0
HETATM  347  H   UNK     0       0.075   2.022  -8.436  0.00  0.00           H+0
HETATM  348  H   UNK     0       0.348   3.288 -10.652  0.00  0.00           H+0
HETATM  349  H   UNK     0       0.222   5.032  -8.968  0.00  0.00           H+0
HETATM  350  H   UNK     0       1.900   2.817  -9.436  0.00  0.00           H+0
HETATM  351  H   UNK     0       4.818   1.941  -4.825  0.00  0.00           H+0
HETATM  352  H   UNK     0       6.540   1.569  -6.831  0.00  0.00           H+0
HETATM  353  H   UNK     0       7.769   1.730  -5.477  0.00  0.00           H+0
HETATM  354  H   UNK     0       7.607  -0.255  -4.611  0.00  0.00           H+0
HETATM  355  H   UNK     0       7.485   1.435  -2.635  0.00  0.00           H+0
HETATM  356  H   UNK     0       9.304   3.078  -2.936  0.00  0.00           H+0
HETATM  357  H   UNK     0      -4.073   6.404   9.630  0.00  0.00           H+0
HETATM  358  H   UNK     0      -4.513   6.703   7.903  0.00  0.00           H+0
HETATM  359  H   UNK     0      -2.782   4.428   9.119  0.00  0.00           H+0
HETATM  360  H   UNK     0      -3.311   4.442   7.447  0.00  0.00           H+0
HETATM  361  H   UNK     0      -5.744   4.204   8.255  0.00  0.00           H+0
HETATM  362  H   UNK     0      -4.298   3.686  10.639  0.00  0.00           H+0
HETATM  363  H   UNK     0      -4.316   2.483   7.220  0.00  0.00           H+0
HETATM  364  H   UNK     0      -3.712   0.842   9.242  0.00  0.00           H+0
HETATM  365  H   UNK     0      -6.699   2.503   8.113  0.00  0.00           H+0
HETATM  366  H   UNK     0      -5.728   0.374   9.793  0.00  0.00           H+0
HETATM  367  H   UNK     0      -5.989   1.299   6.177  0.00  0.00           H+0
HETATM  368  H   UNK     0      -7.370  -0.887   7.672  0.00  0.00           H+0
HETATM  369  H   UNK     0      -8.120   0.766   7.815  0.00  0.00           H+0
HETATM  370  H   UNK     0      -7.869  -0.049   6.199  0.00  0.00           H+0
HETATM  371  H   UNK     0      -4.077  -0.159   7.115  0.00  0.00           H+0
HETATM  372  H   UNK     0      -5.421  -1.107   7.970  0.00  0.00           H+0
HETATM  373  H   UNK     0      -6.492  -1.497   5.866  0.00  0.00           H+0
HETATM  374  H   UNK     0      -3.496  -1.423   3.957  0.00  0.00           H+0
HETATM  375  H   UNK     0      -5.112  -0.728   1.597  0.00  0.00           H+0
HETATM  376  H   UNK     0      -4.248   1.339   1.295  0.00  0.00           H+0
HETATM  377  H   UNK     0      -3.172   2.695   2.757  0.00  0.00           H+0
HETATM  378  H   UNK     0      -5.131   2.236   4.033  0.00  0.00           H+0
HETATM  379  H   UNK     0      -1.646   0.658   2.920  0.00  0.00           H+0
HETATM  380  H   UNK     0      -2.733   0.995   5.548  0.00  0.00           H+0
HETATM  381  H   UNK     0      -0.968   3.007   3.199  0.00  0.00           H+0
HETATM  382  H   UNK     0      -1.602   3.020   4.896  0.00  0.00           H+0
HETATM  383  H   UNK     0       0.535   1.185   3.671  0.00  0.00           H+0
HETATM  384  H   UNK     0      -0.025  -0.028   5.477  0.00  0.00           H+0
HETATM  385  H   UNK     0      -0.592   1.461   6.448  0.00  0.00           H+0
HETATM  386  H   UNK     0       1.306   0.491   7.443  0.00  0.00           H+0
HETATM  387  H   UNK     0       2.838   2.555   7.264  0.00  0.00           H+0
HETATM  388  H   UNK     0       1.094   3.035   6.949  0.00  0.00           H+0
HETATM  389  H   UNK     0       2.969   3.527   5.019  0.00  0.00           H+0
HETATM  390  H   UNK     0       2.531   1.123   3.736  0.00  0.00           H+0
HETATM  391  H   UNK     0       4.723   1.595   5.857  0.00  0.00           H+0
HETATM  392  H   UNK     0       4.748   0.310   4.539  0.00  0.00           H+0
HETATM  393  H   UNK     0       4.705   2.092   2.803  0.00  0.00           H+0
HETATM  394  H   UNK     0       4.749   3.368   4.120  0.00  0.00           H+0
HETATM  395  H   UNK     0       6.770   1.190   3.660  0.00  0.00           H+0
HETATM  396  H   UNK     0       7.873   4.822   3.775  0.00  0.00           H+0
HETATM  397  H   UNK     0       9.798   2.857   2.423  0.00  0.00           H+0
HETATM  398  H   UNK     0      10.108   4.420   3.183  0.00  0.00           H+0
HETATM  399  H   UNK     0       9.755   4.352   0.678  0.00  0.00           H+0
HETATM  400  H   UNK     0       8.896   5.553   1.615  0.00  0.00           H+0
HETATM  401  H   UNK     0       9.149   2.302   4.705  0.00  0.00           H+0
HETATM  402  H   UNK     0       8.805   3.836   5.620  0.00  0.00           H+0
HETATM  403  H   UNK     0       7.199   1.685   5.882  0.00  0.00           H+0
HETATM  404  H   UNK     0       6.554   3.523   6.852  0.00  0.00           H+0
HETATM  405  H   UNK     0      -6.369  -2.122   3.689  0.00  0.00           H+0
HETATM  406  H   UNK     0      -5.752  -2.647   1.623  0.00  0.00           H+0
HETATM  407  H   UNK     0      -3.851  -3.771   4.246  0.00  0.00           H+0
HETATM  408  H   UNK     0      -5.965  -4.657   3.841  0.00  0.00           H+0
HETATM  409  H   UNK     0      -4.970  -3.159   6.690  0.00  0.00           H+0
HETATM  410  H   UNK     0      -2.737  -3.004   5.634  0.00  0.00           H+0
CONECT    1    2  188  189                                                  
CONECT    2    1    3  143                                                  
CONECT    3    2    4  190                                                  
CONECT    4    3    5  191                                                  
CONECT    5    4    6  192  193                                             
CONECT    6    5    7    8  194                                             
CONECT    7    6  195                                                       
CONECT    8    6    9   10  196                                             
CONECT    9    8  197                                                       
CONECT   10    8   11   12  198                                             
CONECT   11   10  199                                                       
CONECT   12   10   13  200  201                                             
CONECT   13   12   14  202                                                  
CONECT   14   13   15  203                                                  
CONECT   15   14   16  204                                                  
CONECT   16   15   17  205                                                  
CONECT   17   16   18   19  206                                             
CONECT   18   17  207                                                       
CONECT   19   17   20  208  209                                             
CONECT   20   19   21  141  210                                             
CONECT   21   20   22                                                       
CONECT   22   21   23  137  211                                             
CONECT   23   22   24  212  213                                             
CONECT   24   23   25   26  214                                             
CONECT   25   24  215                                                       
CONECT   26   24   27   28  216                                             
CONECT   27   26  217                                                       
CONECT   28   26   29  218  219                                             
CONECT   29   28   30  135  220                                             
CONECT   30   29   31                                                       
CONECT   31   30   32  132  221                                             
CONECT   32   31   33   34  222                                             
CONECT   33   32  223                                                       
CONECT   34   32   35   36  224                                             
CONECT   35   34  225                                                       
CONECT   36   34   37  226  227                                             
CONECT   37   36   38  228  229                                             
CONECT   38   37   39   40  230                                             
CONECT   39   38  231                                                       
CONECT   40   38   41  232                                                  
CONECT   41   40   42  233                                                  
CONECT   42   41   43   44  234                                             
CONECT   43   42  235  236  237                                             
CONECT   44   42   45   46  238                                             
CONECT   45   44  239                                                       
CONECT   46   44   47  240  241                                             
CONECT   47   46   48   49  130                                             
CONECT   48   47  242                                                       
CONECT   49   47   50                                                       
CONECT   50   49   51  126  243                                             
CONECT   51   50   52   53  244                                             
CONECT   52   51  245                                                       
CONECT   53   51   54   55  246                                             
CONECT   54   53  247                                                       
CONECT   55   53   56  248  249                                             
CONECT   56   55   57  250  251                                             
CONECT   57   56   58  252  253                                             
CONECT   58   57   59  254  255                                             
CONECT   59   58   60  256  257                                             
CONECT   60   59   61  258  259                                             
CONECT   61   60   62  260  261                                             
CONECT   62   61   63   69  125                                             
CONECT   63   62   64  262  263                                             
CONECT   64   63   65   66  264                                             
CONECT   65   64  265  266  267                                             
CONECT   66   64   67  268  269                                             
CONECT   67   66   68   69   70                                             
CONECT   68   67  270  271  272                                             
CONECT   69   67   62                                                       
CONECT   70   67   71  125  273                                             
CONECT   71   70   72  274  275                                             
CONECT   72   71   73   74  276                                             
CONECT   73   72  277  278  279                                             
CONECT   74   72   75  280  281                                             
CONECT   75   74   76  282  283                                             
CONECT   76   75   77  284  285                                             
CONECT   77   76   78  286  287                                             
CONECT   78   77   79  288  289                                             
CONECT   79   78   80   81  290                                             
CONECT   80   79  291                                                       
CONECT   81   79   82   83  292                                             
CONECT   82   81  293                                                       
CONECT   83   81   84   85  294                                             
CONECT   84   83  295                                                       
CONECT   85   83   86   87  296                                             
CONECT   86   85  297                                                       
CONECT   87   85   88   89  298                                             
CONECT   88   87  299                                                       
CONECT   89   87   90  123  300                                             
CONECT   90   89   91                                                       
CONECT   91   90   92  119  301                                             
CONECT   92   91   93  302  303                                             
CONECT   93   92   94   95  304                                             
CONECT   94   93  305                                                       
CONECT   95   93   96   97  306                                             
CONECT   96   95  307                                                       
CONECT   97   95   98   99                                                  
CONECT   98   97  308  309  310                                             
CONECT   99   97  100  311                                                  
CONECT  100   99  101  102  312                                             
CONECT  101  100  313                                                       
CONECT  102  100  103  314  315                                             
CONECT  103  102  104  105  316                                             
CONECT  104  103  317  318  319                                             
CONECT  105  103  106  107  320                                             
CONECT  106  105  321                                                       
CONECT  107  105  108  109                                                  
CONECT  108  107                                                            
CONECT  109  107  110  322                                                  
CONECT  110  109  111  323                                                  
CONECT  111  110  112  324                                                  
CONECT  112  111  113  114                                                  
CONECT  113  112                                                            
CONECT  114  112  115  325                                                  
CONECT  115  114  116  326  327                                             
CONECT  116  115  117  328  329                                             
CONECT  117  116  118  330  331                                             
CONECT  118  117  332                                                       
CONECT  119   91  120  121  333                                             
CONECT  120  119  334                                                       
CONECT  121  119  122  123  335                                             
CONECT  122  121  336                                                       
CONECT  123  121  124   89  337                                             
CONECT  124  123  338                                                       
CONECT  125   70   62                                                       
CONECT  126   50  127  128  339                                             
CONECT  127  126  340                                                       
CONECT  128  126  129  130  341                                             
CONECT  129  128  342                                                       
CONECT  130  128  131   47  343                                             
CONECT  131  130  344                                                       
CONECT  132   31  133  345  346                                             
CONECT  133  132  134  135  347                                             
CONECT  134  133  348                                                       
CONECT  135  133  136   29  349                                             
CONECT  136  135  350                                                       
CONECT  137   22  138  139  351                                             
CONECT  138  137  352                                                       
CONECT  139  137  140  141  353                                             
CONECT  140  139  354                                                       
CONECT  141  139  142   20  355                                             
CONECT  142  141  356                                                       
CONECT  143    2  144  357  358                                             
CONECT  144  143  145  359  360                                             
CONECT  145  144  146  147  361                                             
CONECT  146  145  362                                                       
CONECT  147  145  148  149  363                                             
CONECT  148  147  364                                                       
CONECT  149  147  150  151  365                                             
CONECT  150  149  366                                                       
CONECT  151  149  152  153  367                                             
CONECT  152  151  368  369  370                                             
CONECT  153  151  154  371  372                                             
CONECT  154  153  155  186  373                                             
CONECT  155  154  156                                                       
CONECT  156  155  157  182  374                                             
CONECT  157  156  158  375                                                  
CONECT  158  157  159  376                                                  
CONECT  159  158  160  161  377                                             
CONECT  160  159  378                                                       
CONECT  161  159  162  163  379                                             
CONECT  162  161  380                                                       
CONECT  163  161  164  381  382                                             
CONECT  164  163  165  169  383                                             
CONECT  165  164  166  384  385                                             
CONECT  166  165  167  181  386                                             
CONECT  167  166  168  387  388                                             
CONECT  168  167  169  170  389                                             
CONECT  169  168  164                                                       
CONECT  170  168  171  181  390                                             
CONECT  171  170  172  391  392                                             
CONECT  172  171  173  393  394                                             
CONECT  173  172  174  179  395                                             
CONECT  174  173  175                                                       
CONECT  175  174  176  178  396                                             
CONECT  176  175  177  397  398                                             
CONECT  177  176  399  400                                                  
CONECT  178  175  179  401  402                                             
CONECT  179  178  180  173  403                                             
CONECT  180  179  404                                                       
CONECT  181  170  166                                                       
CONECT  182  156  183  184  405                                             
CONECT  183  182  406                                                       
CONECT  184  182  185  186  407                                             
CONECT  185  184  408                                                       
CONECT  186  184  187  154  409                                             
CONECT  187  186  410                                                       
CONECT  188    1                                                            
CONECT  189    1                                                            
CONECT  190    3                                                            
CONECT  191    4                                                            
CONECT  192    5                                                            
CONECT  193    5                                                            
CONECT  194    6                                                            
CONECT  195    7                                                            
CONECT  196    8                                                            
CONECT  197    9                                                            
CONECT  198   10                                                            
CONECT  199   11                                                            
CONECT  200   12                                                            
CONECT  201   12                                                            
CONECT  202   13                                                            
CONECT  203   14                                                            
CONECT  204   15                                                            
CONECT  205   16                                                            
CONECT  206   17                                                            
CONECT  207   18                                                            
CONECT  208   19                                                            
CONECT  209   19                                                            
CONECT  210   20                                                            
CONECT  211   22                                                            
CONECT  212   23                                                            
CONECT  213   23                                                            
CONECT  214   24                                                            
CONECT  215   25                                                            
CONECT  216   26                                                            
CONECT  217   27                                                            
CONECT  218   28                                                            
CONECT  219   28                                                            
CONECT  220   29                                                            
CONECT  221   31                                                            
CONECT  222   32                                                            
CONECT  223   33                                                            
CONECT  224   34                                                            
CONECT  225   35                                                            
CONECT  226   36                                                            
CONECT  227   36                                                            
CONECT  228   37                                                            
CONECT  229   37                                                            
CONECT  230   38                                                            
CONECT  231   39                                                            
CONECT  232   40                                                            
CONECT  233   41                                                            
CONECT  234   42                                                            
CONECT  235   43                                                            
CONECT  236   43                                                            
CONECT  237   43                                                            
CONECT  238   44                                                            
CONECT  239   45                                                            
CONECT  240   46                                                            
CONECT  241   46                                                            
CONECT  242   48                                                            
CONECT  243   50                                                            
CONECT  244   51                                                            
CONECT  245   52                                                            
CONECT  246   53                                                            
CONECT  247   54                                                            
CONECT  248   55                                                            
CONECT  249   55                                                            
CONECT  250   56                                                            
CONECT  251   56                                                            
CONECT  252   57                                                            
CONECT  253   57                                                            
CONECT  254   58                                                            
CONECT  255   58                                                            
CONECT  256   59                                                            
CONECT  257   59                                                            
CONECT  258   60                                                            
CONECT  259   60                                                            
CONECT  260   61                                                            
CONECT  261   61                                                            
CONECT  262   63                                                            
CONECT  263   63                                                            
CONECT  264   64                                                            
CONECT  265   65                                                            
CONECT  266   65                                                            
CONECT  267   65                                                            
CONECT  268   66                                                            
CONECT  269   66                                                            
CONECT  270   68                                                            
CONECT  271   68                                                            
CONECT  272   68                                                            
CONECT  273   70                                                            
CONECT  274   71                                                            
CONECT  275   71                                                            
CONECT  276   72                                                            
CONECT  277   73                                                            
CONECT  278   73                                                            
CONECT  279   73                                                            
CONECT  280   74                                                            
CONECT  281   74                                                            
CONECT  282   75                                                            
CONECT  283   75                                                            
CONECT  284   76                                                            
CONECT  285   76                                                            
CONECT  286   77                                                            
CONECT  287   77                                                            
CONECT  288   78                                                            
CONECT  289   78                                                            
CONECT  290   79                                                            
CONECT  291   80                                                            
CONECT  292   81                                                            
CONECT  293   82                                                            
CONECT  294   83                                                            
CONECT  295   84                                                            
CONECT  296   85                                                            
CONECT  297   86                                                            
CONECT  298   87                                                            
CONECT  299   88                                                            
CONECT  300   89                                                            
CONECT  301   91                                                            
CONECT  302   92                                                            
CONECT  303   92                                                            
CONECT  304   93                                                            
CONECT  305   94                                                            
CONECT  306   95                                                            
CONECT  307   96                                                            
CONECT  308   98                                                            
CONECT  309   98                                                            
CONECT  310   98                                                            
CONECT  311   99                                                            
CONECT  312  100                                                            
CONECT  313  101                                                            
CONECT  314  102                                                            
CONECT  315  102                                                            
CONECT  316  103                                                            
CONECT  317  104                                                            
CONECT  318  104                                                            
CONECT  319  104                                                            
CONECT  320  105                                                            
CONECT  321  106                                                            
CONECT  322  109                                                            
CONECT  323  110                                                            
CONECT  324  111                                                            
CONECT  325  114                                                            
CONECT  326  115                                                            
CONECT  327  115                                                            
CONECT  328  116                                                            
CONECT  329  116                                                            
CONECT  330  117                                                            
CONECT  331  117                                                            
CONECT  332  118                                                            
CONECT  333  119                                                            
CONECT  334  120                                                            
CONECT  335  121                                                            
CONECT  336  122                                                            
CONECT  337  123                                                            
CONECT  338  124                                                            
CONECT  339  126                                                            
CONECT  340  127                                                            
CONECT  341  128                                                            
CONECT  342  129                                                            
CONECT  343  130                                                            
CONECT  344  131                                                            
CONECT  345  132                                                            
CONECT  346  132                                                            
CONECT  347  133                                                            
CONECT  348  134                                                            
CONECT  349  135                                                            
CONECT  350  136                                                            
CONECT  351  137                                                            
CONECT  352  138                                                            
CONECT  353  139                                                            
CONECT  354  140                                                            
CONECT  355  141                                                            
CONECT  356  142                                                            
CONECT  357  143                                                            
CONECT  358  143                                                            
CONECT  359  144                                                            
CONECT  360  144                                                            
CONECT  361  145                                                            
CONECT  362  146                                                            
CONECT  363  147                                                            
CONECT  364  148                                                            
CONECT  365  149                                                            
CONECT  366  150                                                            
CONECT  367  151                                                            
CONECT  368  152                                                            
CONECT  369  152                                                            
CONECT  370  152                                                            
CONECT  371  153                                                            
CONECT  372  153                                                            
CONECT  373  154                                                            
CONECT  374  156                                                            
CONECT  375  157                                                            
CONECT  376  158                                                            
CONECT  377  159                                                            
CONECT  378  160                                                            
CONECT  379  161                                                            
CONECT  380  162                                                            
CONECT  381  163                                                            
CONECT  382  163                                                            
CONECT  383  164                                                            
CONECT  384  165                                                            
CONECT  385  165                                                            
CONECT  386  166                                                            
CONECT  387  167                                                            
CONECT  388  167                                                            
CONECT  389  168                                                            
CONECT  390  170                                                            
CONECT  391  171                                                            
CONECT  392  171                                                            
CONECT  393  172                                                            
CONECT  394  172                                                            
CONECT  395  173                                                            
CONECT  396  175                                                            
CONECT  397  176                                                            
CONECT  398  176                                                            
CONECT  399  177                                                            
CONECT  400  177                                                            
CONECT  401  178                                                            
CONECT  402  178                                                            
CONECT  403  179                                                            
CONECT  404  180                                                            
CONECT  405  182                                                            
CONECT  406  183                                                            
CONECT  407  184                                                            
CONECT  408  185                                                            
CONECT  409  186                                                            
CONECT  410  187                                                            
MASTER        0    0    0    0    0    0    0    0  410    0  838    0
END

RDKit          3D

410419  0  0  0  0  0  0  0  0999 V2000
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143357  1  0
143358  1  0
144359  1  0
144360  1  0
145361  1  6
146362  1  0
147363  1  6
148364  1  0
149365  1  6
150366  1  0
151367  1  6
152368  1  0
152369  1  0
152370  1  0
153371  1  0
153372  1  0
154373  1  1
156374  1  1
157375  1  0
158376  1  0
159377  1  6
160378  1  0
161379  1  6
162380  1  0
163381  1  0
163382  1  0
164383  1  6
165384  1  0
165385  1  0
166386  1  1
167387  1  0
167388  1  0
168389  1  1
170390  1  6
171391  1  0
171392  1  0
172393  1  0
172394  1  0
173395  1  6
175396  1  1
176397  1  0
176398  1  0
177399  1  0
177400  1  0
178401  1  0
178402  1  0
179403  1  1
180404  1  0
182405  1  6
183406  1  0
184407  1  6
185408  1  0
186409  1  1
187410  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3R,5R,6E,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,11S)-11-{[(1R,3S,5S,7R)-5-[(8S,9S)-9-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4E,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-20-{[(2R,3R,4R,5S,6R)-6-[(1Z,3R,4R)-5-[(1S,3R,5R,7R)-7-{2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl}-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-en-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl}-2,8,9,10,17,18,19-heptahydroxy-14-methylidenehenicosa-3,5,12-trien-1-yl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-en-1-yl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8,9-dihydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl}-1,2,3,4,5-pentahydroxydodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(1E)-2-[(3-hydroxypropyl)-C-hydroxycarbonimidoyl]eth-1-en-1-yl]-3,7-dimethyldec-6-enimidate	Generator
42-Hydroxy-palytoxin	MeSH
42-Hydroxypalytoxin	MeSH

Chemical Formula

C₁₂₉H₂₂₃N₃O₅₅

Average Mass

2696.1690 Da

Monoisotopic Mass

2694.47451 Da

IUPAC Name

(2S,3R,5R,6E,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,11S)-12-[(1R,3S,5S,7R)-5-[(8S,9S)-9-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4E,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-20-{[(2R,3R,4R,5S,6R)-6-[(1Z,4R)-5-[(1S,3R,5R,7R)-7-{2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl}-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-en-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl}-2,8,9,10,17,18,19-heptahydroxy-14-methylidenehenicosa-3,5,12-trien-1-yl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-en-1-yl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8,9-dihydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(1E)-2-[(3-hydroxypropyl)carbamoyl]eth-1-en-1-yl]-3,7-dimethyldec-6-enamide

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H](CCCCC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H](C[C@H](O)[C@H](O)C(\C)=C\[C@H](O)C[C@@H](C)[C@H](O)C(=O)N\C=C\C(=O)NCCCO)[C@H](O)[C@@H](O)[C@@H]1O)C[C@H]1O[C@]2(CCCCCCC[C@H](O)[C@H](O)[C@H]3O[C@@](O)(C[C@H](O)[C@@H](C)\C=C\[C@@H](O)CC[C@@H](O)[C@@H](O)[C@@H]4C[C@@H](O)[C@H](O)[C@@H](C[C@@H](O)[C@H](O)C[C@H]5O[C@@H](C[C@H](O)\C=C/C=C/C[C@@H](O)[C@H](O)[C@H](O)C\C=C/C(=C)CC[C@H](O)[C@@H](O)[C@H](O)[C@H](C)C[C@H]6O[C@H](\C=C/[C@@H](O)[C@H](O)C[C@@H]7C[C@@H]8C[C@H](O7)[C@@H](CC[C@H]7O[C@H](CN)C[C@H]7O)O8)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)O4)[C@H](O)[C@H](O)[C@H]3O)C[C@@H](C)C[C@@]1(C)O2

InChI Identifier

InChI=1S/C129H223N3O55/c1-61(29-33-80(143)106(158)101(153)67(7)47-92-110(162)115(167)109(161)90(181-92)36-35-74(137)81(144)50-71-49-72-52-91(179-71)89(178-72)38-37-88-84(147)51-73(60-130)180-88)23-20-28-76(139)103(155)75(138)25-18-13-15-24-69(135)48-93-111(163)116(168)112(164)96(182-93)54-83(146)82(145)53-94-105(157)86(149)56-95(183-94)104(156)79(142)34-32-68(134)31-30-64(4)87(150)59-129(177)125(175)122(174)121(173)124(186-129)108(160)78(141)27-16-10-9-11-19-40-128-58-63(3)57-127(8,187-128)98(185-128)44-62(2)22-14-12-17-26-77(140)107(159)114(166)118(170)120(172)123-119(171)117(169)113(165)97(184-123)55-85(148)100(152)65(5)45-70(136)46-66(6)102(154)126(176)132-42-39-99(151)131-41-21-43-133/h13,15,18,20,23-24,30-31,35-36,39,42,45,62-64,66-98,100-125,133-150,152-175,177H,1,9-12,14,16-17,19,21-22,25-29,32-34,37-38,40-41,43-44,46-60,130H2,2-8H3,(H,131,151)(H,132,176)/b18-13+,23-20-,24-15-,31-30+,36-35-,42-39+,65-45+/t62-,63-,64-,66+,67+,68+,69+,70-,71-,72+,73-,74+,75+,76+,77+,78-,79+,80-,81+,82+,83+,84+,85-,86+,87-,88+,89+,90+,91-,92+,93-,94+,95-,96+,97+,98+,100+,101+,102-,103-,104+,105-,106+,107-,108-,109+,110-,111-,112+,113-,114-,115-,116+,117+,118+,119-,120-,121+,122+,123-,124+,125+,127+,128-,129-/m0/s1

InChI Key

AFGYWOQMAMWZKR-AXGWGWBPSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Trichodesmium	NPAtlas	19852440

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-13	ChemAxon
pKa (Strongest Acidic)	10.92	ChemAxon
pKa (Strongest Basic)	9.17	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	56	ChemAxon
Hydrogen Donor Count	46	ChemAxon
Polar Surface Area	1046.41 Å²	ChemAxon
Rotatable Bond Count	80	ChemAxon
Refractivity	668.8 m³·mol⁻¹	ChemAxon
Polarizability	279.75 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA028715

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34991426

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90479398

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ciminiello P, Dell'aversano C, Dello Iacovo E, Fattorusso E, Forino M, Grauso L, Tartaglione L, Florio C, Lorenzon P, De Bortoli M, Tubaro A, Poli M, Bignami G: Stereostructure and biological activity of 42-hydroxy-palytoxin: a new palytoxin analogue from Hawaiian Palythoa subspecies. Chem Res Toxicol. 2009 Nov;22(11):1851-9. doi: 10.1021/tx900259v. [PubMed:19852440 ]

Showing NP-Card for (42S-50R)42-hydroxypalytoxin (NP0008826)

MOL for NP0008826 ((42S-50R)42-hydroxypalytoxin)

3D MOL for NP0008826 ((42S-50R)42-hydroxypalytoxin)

3D SDF for NP0008826 ((42S-50R)42-hydroxypalytoxin)

3D-SDF for NP0008826 ((42S-50R)42-hydroxypalytoxin)

PDB for NP0008826 ((42S-50R)42-hydroxypalytoxin)

3D PDB for NP0008826 ((42S-50R)42-hydroxypalytoxin)

SMILES for NP0008826 ((42S-50R)42-hydroxypalytoxin)

INCHI for NP0008826 ((42S-50R)42-hydroxypalytoxin)

Structure for NP0008826 ((42S-50R)42-hydroxypalytoxin)

3D Structure for NP0008826 ((42S-50R)42-hydroxypalytoxin)