NP-MRD: Showing NP-Card for Octahydroheptaprenyl mycolic acyl ester (NP0008961)

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Record Information

Version

2.0

Created at

2020-12-09 06:26:26 UTC

Updated at

2021-07-15 17:01:55 UTC

NP-MRD ID

NP0008961

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Octahydroheptaprenyl mycolic acyl ester

Provided By

NPAtlas

Description

Octahydroheptaprenyl mycolic acyl ester belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Octahydroheptaprenyl mycolic acyl ester is found in Mycobacterium. It was first documented in 2010 (PMID: 20057120). Based on a literature review very few articles have been published on Octahydroheptaprenyl mycolic acyl ester.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120303D          

274273  0  0  0  0            999 V2000
   -1.4983    4.4677    4.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148    3.9757    5.4551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1275    5.1496    6.0842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9464    5.8281    4.9846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6778    7.0123    5.5685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5208    7.7660    4.5847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7148    8.3241    3.4286 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5809    9.1310    2.5015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7757    9.7187    1.3383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6275   10.5243    1.8843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8928   11.2138    0.7618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6903   11.9606    1.3406 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6767   10.9850    1.9194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0463   10.1793    0.7753 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8857    9.1923    1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348    7.9100    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694    7.3137    0.1662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9088    6.1681    0.8917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9383    5.6376   -0.0813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6860    4.4341    0.3705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7229    3.2866    0.5811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4870    2.0122    0.9323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5255    0.8703    1.1147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1114   -0.4579    1.3735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9681   -0.5508    2.6085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4598   -1.9889    2.7177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3252   -2.2096    3.9107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7828   -3.6206    4.0353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5908   -4.1282    2.8854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0005   -5.5807    3.1418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8079   -6.1555    2.0431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2612   -6.1934    0.6893 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0774   -6.9773    0.3179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8055   -6.6847    1.0145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6117   -7.4767    0.4399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4261   -7.0936   -1.0198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1968   -7.7470   -1.5534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2465   -9.1243   -1.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746   -7.3114   -2.9640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7019   -5.7943   -3.0278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4350   -5.4360   -4.4770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2018   -3.9482   -4.6231 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3438   -3.1392   -4.0645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0666   -1.6608   -4.2191 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1136   -0.7969   -3.6048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5044   -0.9570   -4.1434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4224   -0.0184   -3.3871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8227   -0.1366   -3.8797 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7381    0.8099   -3.0939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1258    0.6689   -3.6131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1087    1.5671   -2.8878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1375    1.2068   -1.4145 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0978    2.0594   -0.6315 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0806    1.6381    0.8000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7490    1.7720    1.4659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2886    3.2159    1.4431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9385    3.3315    2.1299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5283    4.7811    2.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380   -7.8701   -3.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979   -8.2107   -4.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884   -7.9757   -2.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296   -8.3895   -2.0950 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0346   -8.4236   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   -7.7137    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171   -7.9661    1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352   -6.7745   -0.6559 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5792   -5.3067   -0.3066 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6329   -4.9755    1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3597   -4.0828    1.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2212   -3.9443    3.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260   -3.1399    1.0104 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7934   -1.7768    1.2917 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3802   -0.5612    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4702   -0.3000    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7469    1.1833   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094   -1.2433   -0.1970 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7979   -0.8486    0.5396 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9924   -1.6305    0.2841 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6697   -1.7541   -0.9843 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9130   -2.6780   -0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0616   -2.2401   -2.2192 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5077   -3.6634   -2.1508 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9740   -4.0651   -3.4729 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8635   -3.2599   -4.0413 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5352   -3.8943   -5.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5884   -3.3621   -3.2480 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5096   -2.5174   -3.9066 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2579   -2.6484   -3.0709 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0839   -1.8898   -3.6224 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9340   -2.1631   -2.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3401   -0.4029   -3.7278 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1673    0.3308   -4.3121 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3706    1.8166   -4.4356 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5999    2.4000   -3.0751 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8068    3.9131   -3.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    2.1112   -2.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306    5.5448    4.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346    4.3746    3.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914    3.8505    4.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1695    3.3004    5.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    3.4061    6.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578    5.8410    6.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8300    4.7882    6.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6595    5.0640    4.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333    6.1549    4.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2881    6.6085    6.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9021    7.6771    6.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0113    8.6017    5.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3330    7.1007    4.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2391    7.4966    2.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9020    8.9558    3.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3928    8.4723    2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0743    9.9761    3.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4470    8.8686    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4815   10.3184    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9936   11.2316    2.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008    9.7742    2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764   11.9698    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6304   10.5127   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   12.7012    2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2283   12.4938    0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426   10.3751    2.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1528   11.6269    2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927   10.9094    0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932    9.8427    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932    9.5423    1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030    7.2391    1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651    6.7811   -0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9617    7.9570   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2007    5.3783    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    6.6131    1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844    5.5066   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6902    6.4548   -0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1883    4.6556    1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4558    4.0999   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1027    3.1324   -0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482    3.5409    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0500    2.2623    1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2119    1.7479    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8988    0.8431    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738    1.1738    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175   -1.2671    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7723   -0.7694    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182   -0.2660    3.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8780    0.0575    2.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870   -2.2647    1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310   -2.6094    2.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2198   -1.5257    3.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8685   -4.2620    4.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4405   -3.6814    4.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0788   -4.0994    1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4953   -3.4837    2.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7663   -5.4476    4.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1533   -7.1916    2.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1271   -6.3933   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0289   -5.0943    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2920   -8.0866    0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9019   -6.7582   -0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5149   -5.6266    0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -6.9930    2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383   -7.1859    1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662   -8.5628    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3022   -7.5579   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255   -6.0242   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846   -7.4672   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6467   -9.4978   -2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696   -7.6381   -3.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870   -5.3550   -2.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -5.5432   -2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4716   -5.9683   -4.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915   -5.7941   -5.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219   -3.7488   -5.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383   -3.6290   -4.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -3.3616   -4.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957   -3.3065   -2.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

274273  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012120303D          

274273  0  0  0  0            999 V2000
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    8.6362   -1.0292   -1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9272    0.2604    0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5151   -1.0266    1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7521   -1.3094    1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7612   -2.6887    0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1899   -0.7738   -1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6375   -2.5807   -1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6054   -3.6834   -0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3894   -2.2153    0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8912   -2.3643   -3.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3355   -1.6282   -2.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7944   -3.7860   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3626   -4.3388   -1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6087   -5.1305   -3.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8083   -4.0718   -4.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1059   -2.2194   -4.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0667   -4.8805   -5.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9777   -3.1855   -6.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5452   -3.9936   -5.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2035   -4.4058   -3.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6594   -3.0734   -2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2678   -2.8487   -4.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8318   -1.4577   -3.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463   -2.2788   -2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   -3.7186   -2.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7502   -2.2583   -4.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3129   -2.0734   -1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952   -3.2084   -2.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0905   -1.4970   -2.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5549   -0.0573   -2.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -0.2640   -4.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2276    0.1952   -3.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -0.0343   -5.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    2.2419   -4.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2290    2.0921   -5.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066    1.9657   -2.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111    4.3986   -3.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4679    4.2051   -3.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    4.2394   -2.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    2.8106   -1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    2.2295   -2.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672    1.0615   -1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 96274  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008961

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([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])([H])C([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])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([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])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(C(=O)OC([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([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])([H])C([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])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C93H178O3/c1-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-61-81-92(94)91(80-60-58-56-54-52-50-48-46-28-26-24-22-20-18-16-14-12-2)93(95)96-83-82-90(10)79-67-78-89(9)77-66-76-88(8)75-65-74-87(7)73-64-72-86(6)71-63-70-85(5)69-62-68-84(3)4/h33-34,76,78,82,84-87,91-92,94H,11-32,35-75,77,79-81,83H2,1-10H3/b34-33-,88-76-,89-78-,90-82-/t85-,86-,87-,91+,92+/m0/s1

> <INCHI_KEY>
PKRWEVLTIROLCB-XTAAYNLOSA-N

> <FORMULA>
C93H178O3

> <MOLECULAR_WEIGHT>
1344.444

> <EXACT_MASS>
1343.377599592

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
274

> <JCHEM_AVERAGE_POLARIZABILITY>
180.48333849896966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,6Z,10Z,15S,19S,23S)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10-trien-1-yl (2R,3R,24Z)-3-hydroxy-2-nonadecylnonatriacont-24-enoate

> <JCHEM_LOGP>
36.521895318333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.695864379896861

> <JCHEM_PKA_STRONGEST_BASIC>
-2.931828920233113

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
436.2340999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
79

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,6Z,10Z,15S,19S,23S)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10-trien-1-yl (2R,3R,24Z)-3-hydroxy-2-nonadecylnonatriacont-24-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

274273  0  0  0  0  0  0  0  0999 V2000
   -1.4983    4.4677    4.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148    3.9757    5.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1275    5.1496    6.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464    5.8281    4.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6778    7.0123    5.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5208    7.7660    4.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7148    8.3241    3.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5809    9.1310    2.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7757    9.7187    1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6275   10.5243    1.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928   11.2138    0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6903   11.9606    1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
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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      -1.498   4.468   4.348  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.415   3.976   5.455  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.127   5.150   6.084  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.946   5.828   4.985  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.678   7.012   5.569  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.521   7.766   4.585  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.715   8.324   3.429  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.581   9.131   2.502  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.776   9.719   1.338  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.628  10.524   1.884  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.893  11.214   0.762  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.690  11.961   1.341  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.677  10.985   1.919  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.046  10.179   0.775  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.886   9.192   1.293  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.835   7.910   1.024  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.169   7.314   0.166  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.909   6.168   0.892  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.938   5.638  -0.081  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.686   4.434   0.371  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.723   3.287   0.581  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.487   2.012   0.932  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.526   0.870   1.115  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.111  -0.458   1.373  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.968  -0.551   2.608  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.460  -1.989   2.718  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.325  -2.210   3.911  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.783  -3.621   4.035  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.591  -4.128   2.885  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.000  -5.581   3.142  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.808  -6.155   2.043  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.261  -6.193   0.689  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.077  -6.977   0.318  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.805  -6.685   1.014  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.612  -7.477   0.440  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.426  -7.094  -1.020  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.197  -7.747  -1.553  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.246  -9.124  -1.510  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.875  -7.311  -2.964  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.702  -5.794  -3.028  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.435  -5.436  -4.477  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.202  -3.948  -4.623  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.344  -3.139  -4.064  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.067  -1.661  -4.219  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.114  -0.797  -3.605  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.504  -0.957  -4.143  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.422  -0.018  -3.387  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.823  -0.137  -3.880  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.738   0.810  -3.094  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.126   0.669  -3.613  0.00  0.00           C+0
HETATM   51  C   UNK     0      -9.109   1.567  -2.888  0.00  0.00           C+0
HETATM   52  C   UNK     0      -9.137   1.207  -1.415  0.00  0.00           C+0
HETATM   53  C   UNK     0     -10.098   2.059  -0.632  0.00  0.00           C+0
HETATM   54  C   UNK     0     -10.081   1.638   0.800  0.00  0.00           C+0
HETATM   55  C   UNK     0      -8.749   1.772   1.466  0.00  0.00           C+0
HETATM   56  C   UNK     0      -8.289   3.216   1.443  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.939   3.332   2.130  0.00  0.00           C+0
HETATM   58  C   UNK     0      -6.528   4.781   2.081  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.538  -7.870  -3.191  0.00  0.00           C+0
HETATM   60  O   UNK     0       0.898  -8.211  -4.322  0.00  0.00           O+0
HETATM   61  O   UNK     0       1.388  -7.976  -2.150  0.00  0.00           O+0
HETATM   62  C   UNK     0       2.730  -8.389  -2.095  0.00  0.00           C+0
HETATM   63  C   UNK     0       3.035  -8.424  -0.622  0.00  0.00           C+0
HETATM   64  C   UNK     0       3.932  -7.714   0.002  0.00  0.00           C+0
HETATM   65  C   UNK     0       4.017  -7.966   1.496  0.00  0.00           C+0
HETATM   66  C   UNK     0       4.835  -6.774  -0.656  0.00  0.00           C+0
HETATM   67  C   UNK     0       4.579  -5.307  -0.307  0.00  0.00           C+0
HETATM   68  C   UNK     0       4.633  -4.976   1.109  0.00  0.00           C+0
HETATM   69  C   UNK     0       5.360  -4.083   1.725  0.00  0.00           C+0
HETATM   70  C   UNK     0       5.221  -3.944   3.228  0.00  0.00           C+0
HETATM   71  C   UNK     0       6.326  -3.140   1.010  0.00  0.00           C+0
HETATM   72  C   UNK     0       5.793  -1.777   1.292  0.00  0.00           C+0
HETATM   73  C   UNK     0       6.380  -0.561   0.843  0.00  0.00           C+0
HETATM   74  C   UNK     0       7.470  -0.300   0.235  0.00  0.00           C+0
HETATM   75  C   UNK     0       7.747   1.183  -0.080  0.00  0.00           C+0
HETATM   76  C   UNK     0       8.509  -1.243  -0.197  0.00  0.00           C+0
HETATM   77  C   UNK     0       9.798  -0.849   0.540  0.00  0.00           C+0
HETATM   78  C   UNK     0      10.992  -1.631   0.284  0.00  0.00           C+0
HETATM   79  C   UNK     0      11.670  -1.754  -0.984  0.00  0.00           C+0
HETATM   80  C   UNK     0      12.913  -2.678  -0.741  0.00  0.00           C+0
HETATM   81  C   UNK     0      11.062  -2.240  -2.219  0.00  0.00           C+0
HETATM   82  C   UNK     0      10.508  -3.663  -2.151  0.00  0.00           C+0
HETATM   83  C   UNK     0       9.974  -4.065  -3.473  0.00  0.00           C+0
HETATM   84  C   UNK     0       8.864  -3.260  -4.041  0.00  0.00           C+0
HETATM   85  C   UNK     0       8.535  -3.894  -5.406  0.00  0.00           C+0
HETATM   86  C   UNK     0       7.588  -3.362  -3.248  0.00  0.00           C+0
HETATM   87  C   UNK     0       6.510  -2.517  -3.907  0.00  0.00           C+0
HETATM   88  C   UNK     0       5.258  -2.648  -3.071  0.00  0.00           C+0
HETATM   89  C   UNK     0       4.084  -1.890  -3.622  0.00  0.00           C+0
HETATM   90  C   UNK     0       2.934  -2.163  -2.631  0.00  0.00           C+0
HETATM   91  C   UNK     0       4.340  -0.403  -3.728  0.00  0.00           C+0
HETATM   92  C   UNK     0       3.167   0.331  -4.312  0.00  0.00           C+0
HETATM   93  C   UNK     0       3.371   1.817  -4.436  0.00  0.00           C+0
HETATM   94  C   UNK     0       3.600   2.400  -3.075  0.00  0.00           C+0
HETATM   95  C   UNK     0       3.807   3.913  -3.143  0.00  0.00           C+0
HETATM   96  C   UNK     0       2.442   2.111  -2.137  0.00  0.00           C+0
HETATM   97  H   UNK     0      -1.231   5.545   4.492  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.035   4.375   3.387  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.591   3.850   4.271  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.170   3.300   5.021  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.819   3.406   6.194  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.358   5.841   6.500  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.830   4.788   6.839  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.660   5.064   4.635  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.233   6.155   4.202  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.288   6.609   6.412  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.902   7.677   6.016  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.011   8.602   5.141  0.00  0.00           H+0
HETATM  109  H   UNK     0      -6.333   7.101   4.228  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.239   7.497   2.887  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.902   8.956   3.852  0.00  0.00           H+0
HETATM  112  H   UNK     0      -6.393   8.472   2.129  0.00  0.00           H+0
HETATM  113  H   UNK     0      -6.074   9.976   3.045  0.00  0.00           H+0
HETATM  114  H   UNK     0      -4.447   8.869   0.724  0.00  0.00           H+0
HETATM  115  H   UNK     0      -5.481  10.318   0.752  0.00  0.00           H+0
HETATM  116  H   UNK     0      -3.994  11.232   2.647  0.00  0.00           H+0
HETATM  117  H   UNK     0      -2.901   9.774   2.301  0.00  0.00           H+0
HETATM  118  H   UNK     0      -3.576  11.970   0.350  0.00  0.00           H+0
HETATM  119  H   UNK     0      -2.630  10.513  -0.003  0.00  0.00           H+0
HETATM  120  H   UNK     0      -2.025  12.701   2.079  0.00  0.00           H+0
HETATM  121  H   UNK     0      -1.228  12.494   0.492  0.00  0.00           H+0
HETATM  122  H   UNK     0      -1.043  10.375   2.733  0.00  0.00           H+0
HETATM  123  H   UNK     0       0.153  11.627   2.321  0.00  0.00           H+0
HETATM  124  H   UNK     0       0.593  10.909   0.163  0.00  0.00           H+0
HETATM  125  H   UNK     0      -0.793   9.843   0.059  0.00  0.00           H+0
HETATM  126  H   UNK     0       1.693   9.542   1.956  0.00  0.00           H+0
HETATM  127  H   UNK     0       1.603   7.239   1.479  0.00  0.00           H+0
HETATM  128  H   UNK     0       0.365   6.781  -0.682  0.00  0.00           H+0
HETATM  129  H   UNK     0      -0.962   7.957  -0.215  0.00  0.00           H+0
HETATM  130  H   UNK     0      -0.201   5.378   1.189  0.00  0.00           H+0
HETATM  131  H   UNK     0      -1.429   6.613   1.749  0.00  0.00           H+0
HETATM  132  H   UNK     0      -1.484   5.507  -1.100  0.00  0.00           H+0
HETATM  133  H   UNK     0      -2.690   6.455  -0.225  0.00  0.00           H+0
HETATM  134  H   UNK     0      -3.188   4.656   1.326  0.00  0.00           H+0
HETATM  135  H   UNK     0      -3.456   4.100  -0.356  0.00  0.00           H+0
HETATM  136  H   UNK     0      -1.103   3.132  -0.329  0.00  0.00           H+0
HETATM  137  H   UNK     0      -1.048   3.541   1.401  0.00  0.00           H+0
HETATM  138  H   UNK     0      -3.050   2.262   1.870  0.00  0.00           H+0
HETATM  139  H   UNK     0      -3.212   1.748   0.164  0.00  0.00           H+0
HETATM  140  H   UNK     0      -0.899   0.843   0.180  0.00  0.00           H+0
HETATM  141  H   UNK     0      -0.874   1.174   1.988  0.00  0.00           H+0
HETATM  142  H   UNK     0      -1.317  -1.267   1.395  0.00  0.00           H+0
HETATM  143  H   UNK     0      -2.772  -0.769   0.523  0.00  0.00           H+0
HETATM  144  H   UNK     0      -2.418  -0.266   3.528  0.00  0.00           H+0
HETATM  145  H   UNK     0      -3.878   0.058   2.422  0.00  0.00           H+0
HETATM  146  H   UNK     0      -3.987  -2.265   1.791  0.00  0.00           H+0
HETATM  147  H   UNK     0      -2.531  -2.609   2.754  0.00  0.00           H+0
HETATM  148  H   UNK     0      -5.220  -1.526   3.868  0.00  0.00           H+0
HETATM  149  H   UNK     0      -3.791  -1.943   4.849  0.00  0.00           H+0
HETATM  150  H   UNK     0      -3.869  -4.262   4.209  0.00  0.00           H+0
HETATM  151  H   UNK     0      -5.441  -3.681   4.943  0.00  0.00           H+0
HETATM  152  H   UNK     0      -5.079  -4.099   1.924  0.00  0.00           H+0
HETATM  153  H   UNK     0      -6.495  -3.484   2.780  0.00  0.00           H+0
HETATM  154  H   UNK     0      -6.766  -5.448   4.013  0.00  0.00           H+0
HETATM  155  H   UNK     0      -5.202  -6.152   3.578  0.00  0.00           H+0
HETATM  156  H   UNK     0      -7.763  -5.534   1.995  0.00  0.00           H+0
HETATM  157  H   UNK     0      -7.153  -7.192   2.350  0.00  0.00           H+0
HETATM  158  H   UNK     0      -7.127  -6.393  -0.033  0.00  0.00           H+0
HETATM  159  H   UNK     0      -6.029  -5.094   0.393  0.00  0.00           H+0
HETATM  160  H   UNK     0      -5.292  -8.087   0.299  0.00  0.00           H+0
HETATM  161  H   UNK     0      -4.902  -6.758  -0.796  0.00  0.00           H+0
HETATM  162  H   UNK     0      -3.515  -5.627   0.995  0.00  0.00           H+0
HETATM  163  H   UNK     0      -3.893  -6.993   2.100  0.00  0.00           H+0
HETATM  164  H   UNK     0      -1.738  -7.186   1.054  0.00  0.00           H+0
HETATM  165  H   UNK     0      -2.766  -8.563   0.577  0.00  0.00           H+0
HETATM  166  H   UNK     0      -3.302  -7.558  -1.575  0.00  0.00           H+0
HETATM  167  H   UNK     0      -2.526  -6.024  -1.173  0.00  0.00           H+0
HETATM  168  H   UNK     0      -0.285  -7.467  -0.942  0.00  0.00           H+0
HETATM  169  H   UNK     0      -1.647  -9.498  -2.319  0.00  0.00           H+0
HETATM  170  H   UNK     0      -1.570  -7.638  -3.693  0.00  0.00           H+0
HETATM  171  H   UNK     0      -1.687  -5.355  -2.798  0.00  0.00           H+0
HETATM  172  H   UNK     0       0.113  -5.543  -2.358  0.00  0.00           H+0
HETATM  173  H   UNK     0       0.472  -5.968  -4.813  0.00  0.00           H+0
HETATM  174  H   UNK     0      -1.292  -5.794  -5.069  0.00  0.00           H+0
HETATM  175  H   UNK     0      -0.122  -3.749  -5.711  0.00  0.00           H+0
HETATM  176  H   UNK     0       0.738  -3.629  -4.156  0.00  0.00           H+0
HETATM  177  H   UNK     0      -2.293  -3.362  -4.578  0.00  0.00           H+0
HETATM  178  H   UNK     0      -1.496  -3.307  -2.978  0.00  0.00           H+0
HETATM  179  H   UNK     0      -0.079  -1.402  -3.766  0.00  0.00           H+0
HETATM  180  H   UNK     0      -0.977  -1.367  -5.291  0.00  0.00           H+0
HETATM  181  H   UNK     0      -1.794   0.272  -3.647  0.00  0.00           H+0
HETATM  182  H   UNK     0      -2.128  -1.055  -2.505  0.00  0.00           H+0
HETATM  183  H   UNK     0      -3.484  -0.685  -5.216  0.00  0.00           H+0
HETATM  184  H   UNK     0      -3.858  -1.996  -4.029  0.00  0.00           H+0
HETATM  185  H   UNK     0      -4.063   1.023  -3.501  0.00  0.00           H+0
HETATM  186  H   UNK     0      -4.357  -0.270  -2.303  0.00  0.00           H+0
HETATM  187  H   UNK     0      -6.165  -1.175  -3.770  0.00  0.00           H+0
HETATM  188  H   UNK     0      -5.853   0.183  -4.948  0.00  0.00           H+0
HETATM  189  H   UNK     0      -6.580   0.555  -2.042  0.00  0.00           H+0
HETATM  190  H   UNK     0      -6.359   1.833  -3.284  0.00  0.00           H+0
HETATM  191  H   UNK     0      -8.126   0.987  -4.673  0.00  0.00           H+0
HETATM  192  H   UNK     0      -8.500  -0.371  -3.599  0.00  0.00           H+0
HETATM  193  H   UNK     0     -10.121   1.518  -3.316  0.00  0.00           H+0
HETATM  194  H   UNK     0      -8.741   2.622  -2.942  0.00  0.00           H+0
HETATM  195  H   UNK     0      -8.129   1.293  -0.967  0.00  0.00           H+0
HETATM  196  H   UNK     0      -9.465   0.155  -1.278  0.00  0.00           H+0
HETATM  197  H   UNK     0     -11.112   1.977  -1.064  0.00  0.00           H+0
HETATM  198  H   UNK     0      -9.810   3.146  -0.686  0.00  0.00           H+0
HETATM  199  H   UNK     0     -10.429   0.567   0.884  0.00  0.00           H+0
HETATM  200  H   UNK     0     -10.855   2.233   1.359  0.00  0.00           H+0
HETATM  201  H   UNK     0      -8.818   1.502   2.559  0.00  0.00           H+0
HETATM  202  H   UNK     0      -7.975   1.127   1.053  0.00  0.00           H+0
HETATM  203  H   UNK     0      -8.130   3.518   0.392  0.00  0.00           H+0
HETATM  204  H   UNK     0      -9.005   3.883   1.941  0.00  0.00           H+0
HETATM  205  H   UNK     0      -7.006   3.046   3.208  0.00  0.00           H+0
HETATM  206  H   UNK     0      -6.174   2.729   1.638  0.00  0.00           H+0
HETATM  207  H   UNK     0      -6.667   5.168   1.052  0.00  0.00           H+0
HETATM  208  H   UNK     0      -7.144   5.388   2.788  0.00  0.00           H+0
HETATM  209  H   UNK     0      -5.479   4.883   2.404  0.00  0.00           H+0
HETATM  210  H   UNK     0       2.844  -9.441  -2.444  0.00  0.00           H+0
HETATM  211  H   UNK     0       3.381  -7.685  -2.589  0.00  0.00           H+0
HETATM  212  H   UNK     0       2.403  -9.144  -0.052  0.00  0.00           H+0
HETATM  213  H   UNK     0       3.090  -7.666   2.000  0.00  0.00           H+0
HETATM  214  H   UNK     0       4.948  -7.579   1.901  0.00  0.00           H+0
HETATM  215  H   UNK     0       4.045  -9.110   1.565  0.00  0.00           H+0
HETATM  216  H   UNK     0       4.960  -6.904  -1.738  0.00  0.00           H+0
HETATM  217  H   UNK     0       5.886  -6.952  -0.241  0.00  0.00           H+0
HETATM  218  H   UNK     0       5.344  -4.749  -0.880  0.00  0.00           H+0
HETATM  219  H   UNK     0       3.549  -5.101  -0.713  0.00  0.00           H+0
HETATM  220  H   UNK     0       3.919  -5.548   1.762  0.00  0.00           H+0
HETATM  221  H   UNK     0       6.120  -3.520   3.673  0.00  0.00           H+0
HETATM  222  H   UNK     0       5.060  -4.969   3.623  0.00  0.00           H+0
HETATM  223  H   UNK     0       4.306  -3.334   3.388  0.00  0.00           H+0
HETATM  224  H   UNK     0       7.282  -3.260   1.596  0.00  0.00           H+0
HETATM  225  H   UNK     0       6.380  -3.369  -0.038  0.00  0.00           H+0
HETATM  226  H   UNK     0       4.729  -1.804   0.822  0.00  0.00           H+0
HETATM  227  H   UNK     0       5.481  -1.718   2.400  0.00  0.00           H+0
HETATM  228  H   UNK     0       5.727   0.390   1.084  0.00  0.00           H+0
HETATM  229  H   UNK     0       6.797   1.637  -0.430  0.00  0.00           H+0
HETATM  230  H   UNK     0       8.487   1.283  -0.871  0.00  0.00           H+0
HETATM  231  H   UNK     0       8.038   1.690   0.860  0.00  0.00           H+0
HETATM  232  H   UNK     0       8.390  -2.288  -0.035  0.00  0.00           H+0
HETATM  233  H   UNK     0       8.636  -1.029  -1.299  0.00  0.00           H+0
HETATM  234  H   UNK     0       9.927   0.260   0.523  0.00  0.00           H+0
HETATM  235  H   UNK     0       9.515  -1.027   1.628  0.00  0.00           H+0
HETATM  236  H   UNK     0      11.752  -1.309   1.092  0.00  0.00           H+0
HETATM  237  H   UNK     0      10.761  -2.689   0.692  0.00  0.00           H+0
HETATM  238  H   UNK     0      12.190  -0.774  -1.222  0.00  0.00           H+0
HETATM  239  H   UNK     0      13.637  -2.581  -1.546  0.00  0.00           H+0
HETATM  240  H   UNK     0      12.605  -3.683  -0.463  0.00  0.00           H+0
HETATM  241  H   UNK     0      13.389  -2.215   0.171  0.00  0.00           H+0
HETATM  242  H   UNK     0      11.891  -2.364  -3.010  0.00  0.00           H+0
HETATM  243  H   UNK     0      10.335  -1.628  -2.744  0.00  0.00           H+0
HETATM  244  H   UNK     0       9.794  -3.786  -1.317  0.00  0.00           H+0
HETATM  245  H   UNK     0      11.363  -4.339  -1.920  0.00  0.00           H+0
HETATM  246  H   UNK     0       9.609  -5.130  -3.372  0.00  0.00           H+0
HETATM  247  H   UNK     0      10.808  -4.072  -4.208  0.00  0.00           H+0
HETATM  248  H   UNK     0       9.106  -2.219  -4.252  0.00  0.00           H+0
HETATM  249  H   UNK     0       8.067  -4.880  -5.270  0.00  0.00           H+0
HETATM  250  H   UNK     0       7.978  -3.186  -6.038  0.00  0.00           H+0
HETATM  251  H   UNK     0       9.545  -3.994  -5.900  0.00  0.00           H+0
HETATM  252  H   UNK     0       7.204  -4.406  -3.289  0.00  0.00           H+0
HETATM  253  H   UNK     0       7.659  -3.073  -2.204  0.00  0.00           H+0
HETATM  254  H   UNK     0       6.268  -2.849  -4.923  0.00  0.00           H+0
HETATM  255  H   UNK     0       6.832  -1.458  -3.856  0.00  0.00           H+0
HETATM  256  H   UNK     0       5.446  -2.279  -2.043  0.00  0.00           H+0
HETATM  257  H   UNK     0       4.934  -3.719  -2.997  0.00  0.00           H+0
HETATM  258  H   UNK     0       3.750  -2.258  -4.593  0.00  0.00           H+0
HETATM  259  H   UNK     0       3.313  -2.073  -1.588  0.00  0.00           H+0
HETATM  260  H   UNK     0       2.595  -3.208  -2.733  0.00  0.00           H+0
HETATM  261  H   UNK     0       2.091  -1.497  -2.748  0.00  0.00           H+0
HETATM  262  H   UNK     0       4.555  -0.057  -2.684  0.00  0.00           H+0
HETATM  263  H   UNK     0       5.222  -0.264  -4.367  0.00  0.00           H+0
HETATM  264  H   UNK     0       2.228   0.195  -3.738  0.00  0.00           H+0
HETATM  265  H   UNK     0       2.944  -0.034  -5.340  0.00  0.00           H+0
HETATM  266  H   UNK     0       2.423   2.242  -4.846  0.00  0.00           H+0
HETATM  267  H   UNK     0       4.229   2.092  -5.076  0.00  0.00           H+0
HETATM  268  H   UNK     0       4.507   1.966  -2.624  0.00  0.00           H+0
HETATM  269  H   UNK     0       2.811   4.399  -3.180  0.00  0.00           H+0
HETATM  270  H   UNK     0       4.468   4.205  -3.977  0.00  0.00           H+0
HETATM  271  H   UNK     0       4.287   4.239  -2.201  0.00  0.00           H+0
HETATM  272  H   UNK     0       2.502   2.811  -1.287  0.00  0.00           H+0
HETATM  273  H   UNK     0       1.457   2.229  -2.659  0.00  0.00           H+0
HETATM  274  H   UNK     0       2.467   1.062  -1.785  0.00  0.00           H+0
CONECT    1    2   97   98   99                                             
CONECT    2    1    3  100  101                                             
CONECT    3    2    4  102  103                                             
CONECT    4    3    5  104  105                                             
CONECT    5    4    6  106  107                                             
CONECT    6    5    7  108  109                                             
CONECT    7    6    8  110  111                                             
CONECT    8    7    9  112  113                                             
CONECT    9    8   10  114  115                                             
CONECT   10    9   11  116  117                                             
CONECT   11   10   12  118  119                                             
CONECT   12   11   13  120  121                                             
CONECT   13   12   14  122  123                                             
CONECT   14   13   15  124  125                                             
CONECT   15   14   16  126                                                  
CONECT   16   15   17  127                                                  
CONECT   17   16   18  128  129                                             
CONECT   18   17   19  130  131                                             
CONECT   19   18   20  132  133                                             
CONECT   20   19   21  134  135                                             
CONECT   21   20   22  136  137                                             
CONECT   22   21   23  138  139                                             
CONECT   23   22   24  140  141                                             
CONECT   24   23   25  142  143                                             
CONECT   25   24   26  144  145                                             
CONECT   26   25   27  146  147                                             
CONECT   27   26   28  148  149                                             
CONECT   28   27   29  150  151                                             
CONECT   29   28   30  152  153                                             
CONECT   30   29   31  154  155                                             
CONECT   31   30   32  156  157                                             
CONECT   32   31   33  158  159                                             
CONECT   33   32   34  160  161                                             
CONECT   34   33   35  162  163                                             
CONECT   35   34   36  164  165                                             
CONECT   36   35   37  166  167                                             
CONECT   37   36   38   39  168                                             
CONECT   38   37  169                                                       
CONECT   39   37   40   59  170                                             
CONECT   40   39   41  171  172                                             
CONECT   41   40   42  173  174                                             
CONECT   42   41   43  175  176                                             
CONECT   43   42   44  177  178                                             
CONECT   44   43   45  179  180                                             
CONECT   45   44   46  181  182                                             
CONECT   46   45   47  183  184                                             
CONECT   47   46   48  185  186                                             
CONECT   48   47   49  187  188                                             
CONECT   49   48   50  189  190                                             
CONECT   50   49   51  191  192                                             
CONECT   51   50   52  193  194                                             
CONECT   52   51   53  195  196                                             
CONECT   53   52   54  197  198                                             
CONECT   54   53   55  199  200                                             
CONECT   55   54   56  201  202                                             
CONECT   56   55   57  203  204                                             
CONECT   57   56   58  205  206                                             
CONECT   58   57  207  208  209                                             
CONECT   59   39   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61   63  210  211                                             
CONECT   63   62   64  212                                                  
CONECT   64   63   65   66                                                  
CONECT   65   64  213  214  215                                             
CONECT   66   64   67  216  217                                             
CONECT   67   66   68  218  219                                             
CONECT   68   67   69  220                                                  
CONECT   69   68   70   71                                                  
CONECT   70   69  221  222  223                                             
CONECT   71   69   72  224  225                                             
CONECT   72   71   73  226  227                                             
CONECT   73   72   74  228                                                  
CONECT   74   73   75   76                                                  
CONECT   75   74  229  230  231                                             
CONECT   76   74   77  232  233                                             
CONECT   77   76   78  234  235                                             
CONECT   78   77   79  236  237                                             
CONECT   79   78   80   81  238                                             
CONECT   80   79  239  240  241                                             
CONECT   81   79   82  242  243                                             
CONECT   82   81   83  244  245                                             
CONECT   83   82   84  246  247                                             
CONECT   84   83   85   86  248                                             
CONECT   85   84  249  250  251                                             
CONECT   86   84   87  252  253                                             
CONECT   87   86   88  254  255                                             
CONECT   88   87   89  256  257                                             
CONECT   89   88   90   91  258                                             
CONECT   90   89  259  260  261                                             
CONECT   91   89   92  262  263                                             
CONECT   92   91   93  264  265                                             
CONECT   93   92   94  266  267                                             
CONECT   94   93   95   96  268                                             
CONECT   95   94  269  270  271                                             
CONECT   96   94  272  273  274                                             
CONECT   97    1                                                            
CONECT   98    1                                                            
CONECT   99    1                                                            
CONECT  100    2                                                            
CONECT  101    2                                                            
CONECT  102    3                                                            
CONECT  103    3                                                            
CONECT  104    4                                                            
CONECT  105    4                                                            
CONECT  106    5                                                            
CONECT  107    5                                                            
CONECT  108    6                                                            
CONECT  109    6                                                            
CONECT  110    7                                                            
CONECT  111    7                                                            
CONECT  112    8                                                            
CONECT  113    8                                                            
CONECT  114    9                                                            
CONECT  115    9                                                            
CONECT  116   10                                                            
CONECT  117   10                                                            
CONECT  118   11                                                            
CONECT  119   11                                                            
CONECT  120   12                                                            
CONECT  121   12                                                            
CONECT  122   13                                                            
CONECT  123   13                                                            
CONECT  124   14                                                            
CONECT  125   14                                                            
CONECT  126   15                                                            
CONECT  127   16                                                            
CONECT  128   17                                                            
CONECT  129   17                                                            
CONECT  130   18                                                            
CONECT  131   18                                                            
CONECT  132   19                                                            
CONECT  133   19                                                            
CONECT  134   20                                                            
CONECT  135   20                                                            
CONECT  136   21                                                            
CONECT  137   21                                                            
CONECT  138   22                                                            
CONECT  139   22                                                            
CONECT  140   23                                                            
CONECT  141   23                                                            
CONECT  142   24                                                            
CONECT  143   24                                                            
CONECT  144   25                                                            
CONECT  145   25                                                            
CONECT  146   26                                                            
CONECT  147   26                                                            
CONECT  148   27                                                            
CONECT  149   27                                                            
CONECT  150   28                                                            
CONECT  151   28                                                            
CONECT  152   29                                                            
CONECT  153   29                                                            
CONECT  154   30                                                            
CONECT  155   30                                                            
CONECT  156   31                                                            
CONECT  157   31                                                            
CONECT  158   32                                                            
CONECT  159   32                                                            
CONECT  160   33                                                            
CONECT  161   33                                                            
CONECT  162   34                                                            
CONECT  163   34                                                            
CONECT  164   35                                                            
CONECT  165   35                                                            
CONECT  166   36                                                            
CONECT  167   36                                                            
CONECT  168   37                                                            
CONECT  169   38                                                            
CONECT  170   39                                                            
CONECT  171   40                                                            
CONECT  172   40                                                            
CONECT  173   41                                                            
CONECT  174   41                                                            
CONECT  175   42                                                            
CONECT  176   42                                                            
CONECT  177   43                                                            
CONECT  178   43                                                            
CONECT  179   44                                                            
CONECT  180   44                                                            
CONECT  181   45                                                            
CONECT  182   45                                                            
CONECT  183   46                                                            
CONECT  184   46                                                            
CONECT  185   47                                                            
CONECT  186   47                                                            
CONECT  187   48                                                            
CONECT  188   48                                                            
CONECT  189   49                                                            
CONECT  190   49                                                            
CONECT  191   50                                                            
CONECT  192   50                                                            
CONECT  193   51                                                            
CONECT  194   51                                                            
CONECT  195   52                                                            
CONECT  196   52                                                            
CONECT  197   53                                                            
CONECT  198   53                                                            
CONECT  199   54                                                            
CONECT  200   54                                                            
CONECT  201   55                                                            
CONECT  202   55                                                            
CONECT  203   56                                                            
CONECT  204   56                                                            
CONECT  205   57                                                            
CONECT  206   57                                                            
CONECT  207   58                                                            
CONECT  208   58                                                            
CONECT  209   58                                                            
CONECT  210   62                                                            
CONECT  211   62                                                            
CONECT  212   63                                                            
CONECT  213   65                                                            
CONECT  214   65                                                            
CONECT  215   65                                                            
CONECT  216   66                                                            
CONECT  217   66                                                            
CONECT  218   67                                                            
CONECT  219   67                                                            
CONECT  220   68                                                            
CONECT  221   70                                                            
CONECT  222   70                                                            
CONECT  223   70                                                            
CONECT  224   71                                                            
CONECT  225   71                                                            
CONECT  226   72                                                            
CONECT  227   72                                                            
CONECT  228   73                                                            
CONECT  229   75                                                            
CONECT  230   75                                                            
CONECT  231   75                                                            
CONECT  232   76                                                            
CONECT  233   76                                                            
CONECT  234   77                                                            
CONECT  235   77                                                            
CONECT  236   78                                                            
CONECT  237   78                                                            
CONECT  238   79                                                            
CONECT  239   80                                                            
CONECT  240   80                                                            
CONECT  241   80                                                            
CONECT  242   81                                                            
CONECT  243   81                                                            
CONECT  244   82                                                            
CONECT  245   82                                                            
CONECT  246   83                                                            
CONECT  247   83                                                            
CONECT  248   84                                                            
CONECT  249   85                                                            
CONECT  250   85                                                            
CONECT  251   85                                                            
CONECT  252   86                                                            
CONECT  253   86                                                            
CONECT  254   87                                                            
CONECT  255   87                                                            
CONECT  256   88                                                            
CONECT  257   88                                                            
CONECT  258   89                                                            
CONECT  259   90                                                            
CONECT  260   90                                                            
CONECT  261   90                                                            
CONECT  262   91                                                            
CONECT  263   91                                                            
CONECT  264   92                                                            
CONECT  265   92                                                            
CONECT  266   93                                                            
CONECT  267   93                                                            
CONECT  268   94                                                            
CONECT  269   95                                                            
CONECT  270   95                                                            
CONECT  271   95                                                            
CONECT  272   96                                                            
CONECT  273   96                                                            
CONECT  274   96                                                            
MASTER        0    0    0    0    0    0    0    0  274    0  546    0
END

RDKit          3D

274273  0  0  0  0  0  0  0  0999 V2000
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   -2.4148    3.9757    5.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1275    5.1496    6.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464    5.8281    4.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6778    7.0123    5.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5208    7.7660    4.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7148    8.3241    3.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5809    9.1310    2.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7757    9.7187    1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6275   10.5243    1.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928   11.2138    0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6903   11.9606    1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6767   10.9850    1.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463   10.1793    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857    9.1923    1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348    7.9100    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694    7.3137    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088    6.1681    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1114   -0.4579    1.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681   -0.5508    2.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598   -1.9889    2.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3252   -2.2096    3.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7828   -3.6206    4.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5908   -4.1282    2.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0005   -5.5807    3.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8079   -6.1555    2.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2612   -6.1934    0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0774   -6.9773    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8055   -6.6847    1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117   -7.4767    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261   -7.0936   -1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968   -7.7470   -1.5534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2465   -9.1243   -1.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746   -7.3114   -2.9640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7019   -5.7943   -3.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350   -5.4360   -4.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -3.9482   -4.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438   -3.1392   -4.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0666   -1.6608   -4.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136   -0.7969   -3.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044   -0.9570   -4.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4224   -0.0184   -3.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8227   -0.1366   -3.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7381    0.8099   -3.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1258    0.6689   -3.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1087    1.5671   -2.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1375    1.2068   -1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0978    2.0594   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2886    3.2159    1.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9385    3.3315    2.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5283    4.7811    2.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380   -7.8701   -3.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979   -8.2107   -4.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884   -7.9757   -2.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296   -8.3895   -2.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346   -8.4236   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   -7.7137    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171   -7.9661    1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352   -6.7745   -0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792   -5.3067   -0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6329   -4.9755    1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3597   -4.0828    1.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2212   -3.9443    3.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260   -3.1399    1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7469    1.1833   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094   -1.2433   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6697   -1.7541   -0.9843 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9130   -2.6780   -0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5077   -3.6634   -2.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5884   -3.3621   -3.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2Z,6Z,10Z)-3,7,11,15,19,23,27-Heptamethyloctacosa-2,6,10-trien-1-yl (24Z)-3-hydroxy-2-nonadecylnonatriacont-24-enoic acid	Generator

Chemical Formula

C₉₃H₁₇₈O₃

Average Mass

1344.4440 Da

Monoisotopic Mass

1343.37760 Da

IUPAC Name

(2Z,6Z,10Z,15S,19S,23S)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10-trien-1-yl (2R,3R,24Z)-3-hydroxy-2-nonadecylnonatriacont-24-enoate

Traditional Name

(2Z,6Z,10Z,15S,19S,23S)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10-trien-1-yl (2R,3R,24Z)-3-hydroxy-2-nonadecylnonatriacont-24-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCC)C(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C

InChI Identifier

InChI=1S/C93H178O3/c1-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-61-81-92(94)91(80-60-58-56-54-52-50-48-46-28-26-24-22-20-18-16-14-12-2)93(95)96-83-82-90(10)79-67-78-89(9)77-66-76-88(8)75-65-74-87(7)73-64-72-86(6)71-63-70-85(5)69-62-68-84(3)4/h33-34,76,78,82,84-87,91-92,94H,11-32,35-75,77,79-81,83H2,1-10H3/b34-33-,88-76-,89-78-,90-82-

InChI Key

PKRWEVLTIROLCB-XTAAYNLOSA-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
Mycobacterium	NPAtlas	20057120

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Fatty alcohol ester
Fatty alcohol
Beta-hydroxy acid
Fatty acid ester
Fatty acyl
Hydroxy acid
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	36.52	ChemAxon
pKa (Strongest Acidic)	14.7	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	79	ChemAxon
Refractivity	436.23 m³·mol⁻¹	ChemAxon
Polarizability	180.48 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA005678

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444029

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584673

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sato T, Takagi R, Orito Y, Ono E, Hoshino T: Novel compounds of octahydroheptaprenyl mycolic acyl ester and monocyclic C35-terpene, heptaprenylcycline B, from non-pathogenic mycobacterium species. Biosci Biotechnol Biochem. 2010;74(1):147-51. doi: 10.1271/bbb.90669. Epub 2010 Jan 7. [PubMed:20057120 ]

Showing NP-Card for Octahydroheptaprenyl mycolic acyl ester (NP0008961)

MOL for NP0008961 (Octahydroheptaprenyl mycolic acyl ester)

3D MOL for NP0008961 (Octahydroheptaprenyl mycolic acyl ester)

3D SDF for NP0008961 (Octahydroheptaprenyl mycolic acyl ester)

3D-SDF for NP0008961 (Octahydroheptaprenyl mycolic acyl ester)

PDB for NP0008961 (Octahydroheptaprenyl mycolic acyl ester)

3D PDB for NP0008961 (Octahydroheptaprenyl mycolic acyl ester)

SMILES for NP0008961 (Octahydroheptaprenyl mycolic acyl ester)

INCHI for NP0008961 (Octahydroheptaprenyl mycolic acyl ester)

Structure for NP0008961 (Octahydroheptaprenyl mycolic acyl ester)

3D Structure for NP0008961 (Octahydroheptaprenyl mycolic acyl ester)