NP-MRD: Showing NP-Card for Ascosteroside B (NP0006896)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 03:48:42 UTC

Updated at

2021-07-15 16:56:06 UTC

NP-MRD ID

NP0006896

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ascosteroside B

Provided By

NPAtlas

Description

(2S,5S,7R,11S,12R,14R,15R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-12-hydroxy-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]-6-methylidenetetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-ene-11-carboxylic acid belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Ascosteroside B is found in Unknown-fungus sp. Ascosteroside B was first documented in 2007 (PMID: 17286994). Based on a literature review very few articles have been published on (2S,5S,7R,11S,12R,14R,15R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-12-hydroxy-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]-6-methylidenetetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-ene-11-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119073D          

101105  0  0  0  0            999 V2000
   -3.6197    2.2298    0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386    1.0212    0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0385   -0.1308    1.1823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1846   -0.1120    0.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3141   -0.0796    1.2034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0368    1.0810    0.8364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9610    1.1527   -0.5521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5999    2.4589   -0.9754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8995    3.5000   -0.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6229   -0.0269   -1.2206 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7928   -0.5736   -2.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3316   -0.4643   -3.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1170   -1.0487   -0.2454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4651   -0.7873    0.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2622   -1.2333    0.9616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6253   -2.4700    0.9962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101   -1.3717    0.9907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3051   -1.2892   -0.2151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3849   -0.1280   -0.2200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5194    0.6004   -1.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0724   -0.4842   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877    0.2185    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867    1.5369    1.2446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8440    1.9811    1.0155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6959    0.7465    0.9643 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1533   -0.4768    0.9902 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8451   -1.7520    1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2121   -2.8952    1.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326   -1.6739    2.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366    0.2553    1.8040 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1736    1.6060    1.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762   -0.3092    1.3004 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2123   -1.1435    0.0900 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2754   -0.9874   -0.9459 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9694   -1.8700   -2.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6511   -1.3281   -0.5574 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4025   -0.5956    0.4687 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6814    0.8304    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9407    1.2440    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2483    2.6834   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0505    0.2905    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407   -0.7046   -0.3498 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9118    0.5960   -1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365   -1.6746   -1.1116 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5471   -1.6309   -0.8929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6729    2.4692    0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141    3.0595    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3410   -0.1155    2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0982   -0.0724    2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8957    1.1961   -0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6579    2.4231   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6509    2.5493   -2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2567    3.9127   -1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5287    0.3639   -1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5098    0.5966   -3.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2501   -1.0879   -3.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5845   -0.8559   -4.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1437   -2.0310   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7559    0.0898   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9647   -1.2464    1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5383   -2.8111    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999   -1.6321    1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -2.2212    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7949   -2.2542   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0017   -1.2563   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410    0.9359   -1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9442   -0.0923   -2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1701    1.4838   -1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984    1.4721    2.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009    2.3772    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381    2.6300    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130    2.5939    1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105    0.1383    1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611   -2.1621    2.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561   -0.0463    2.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2023    2.0774    2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282   -0.9174    2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0765    0.5629    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100   -2.2451    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2435    0.0834   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9546   -2.2160   -2.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4812   -2.8137   -1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953   -1.3056   -2.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7016   -2.4339   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3409   -1.3556   -1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0783   -0.6531    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4363   -1.1001    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    1.5463   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3290    2.8293   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7682    3.3806    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9517    2.8350   -1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9995    0.8603    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252   -0.4802   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0044   -0.1477    1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936    1.2785   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0227    0.3372   -2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338    1.1235   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -2.7169   -0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -1.5157   -2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782   -2.5900   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735   -1.6215   -1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  3  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 25  2  1  0  0  0  0
 42 26  1  0  0  0  0
 15  5  1  0  0  0  0
 25 19  1  0  0  0  0
 45 21  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  3 48  1  1  0  0  0
  5 49  1  1  0  0  0
  7 50  1  1  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
  9 53  1  0  0  0  0
 10 54  1  6  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 13 58  1  6  0  0  0
 14 59  1  0  0  0  0
 15 60  1  1  0  0  0
 16 61  1  0  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
 18 64  1  0  0  0  0
 18 65  1  0  0  0  0
 20 66  1  0  0  0  0
 20 67  1  0  0  0  0
 20 68  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 25 73  1  1  0  0  0
 29 74  1  0  0  0  0
 30 75  1  1  0  0  0
 31 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 79  1  1  0  0  0
 34 80  1  6  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
 36 84  1  0  0  0  0
 36 85  1  0  0  0  0
 37 86  1  0  0  0  0
 37 87  1  0  0  0  0
 38 88  1  0  0  0  0
 40 89  1  0  0  0  0
 40 90  1  0  0  0  0
 40 91  1  0  0  0  0
 41 92  1  0  0  0  0
 41 93  1  0  0  0  0
 41 94  1  0  0  0  0
 43 95  1  0  0  0  0
 43 96  1  0  0  0  0
 43 97  1  0  0  0  0
 44 98  1  0  0  0  0
 44 99  1  0  0  0  0
 45100  1  0  0  0  0
 45101  1  0  0  0  0
M  END

     RDKit          3D

101105  0  0  0  0  0  0  0  0999 V2000
   -3.6197    2.2298    0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386    1.0212    0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0385   -0.1308    1.1823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1846   -0.1120    0.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3141   -0.0796    1.2034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0368    1.0810    0.8364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9610    1.1527   -0.5521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5999    2.4589   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8995    3.5000   -0.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6229   -0.0269   -1.2206 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7928   -0.5736   -2.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3316   -0.4643   -3.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1170   -1.0487   -0.2454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4651   -0.7873    0.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2622   -1.2333    0.9616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6253   -2.4700    0.9962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101   -1.3717    0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051   -1.2892   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849   -0.1280   -0.2200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5194    0.6004   -1.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0724   -0.4842   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877    0.2185    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867    1.5369    1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    1.9811    1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959    0.7465    0.9643 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1533   -0.4768    0.9902 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8451   -1.7520    1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2121   -2.8952    1.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326   -1.6739    2.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366    0.2553    1.8040 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1736    1.6060    1.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762   -0.3092    1.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123   -1.1435    0.0900 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2754   -0.9874   -0.9459 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9694   -1.8700   -2.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6511   -1.3281   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4025   -0.5956    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6814    0.8304    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9407    1.2440    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2483    2.6834   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0505    0.2905    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407   -0.7046   -0.3498 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9118    0.5960   -1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365   -1.6746   -1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471   -1.6309   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6729    2.4692    0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141    3.0595    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3410   -0.1155    2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0982   -0.0724    2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8957    1.1961   -0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6579    2.4231   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6509    2.5493   -2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2567    3.9127   -1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5287    0.3639   -1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5098    0.5966   -3.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2501   -1.0879   -3.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5845   -0.8559   -4.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1437   -2.0310   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7559    0.0898   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9647   -1.2464    1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5383   -2.8111    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999   -1.6321    1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -2.2212    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7949   -2.2542   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0017   -1.2563   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410    0.9359   -1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9442   -0.0923   -2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1701    1.4838   -1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984    1.4721    2.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009    2.3772    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381    2.6300    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130    2.5939    1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105    0.1383    1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611   -2.1621    2.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561   -0.0463    2.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2023    2.0774    2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282   -0.9174    2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0765    0.5629    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100   -2.2451    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2435    0.0834   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9546   -2.2160   -2.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4812   -2.8137   -1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953   -1.3056   -2.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7016   -2.4339   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3409   -1.3556   -1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0783   -0.6531    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4363   -1.1001    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    1.5463   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3290    2.8293   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7682    3.3806    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9517    2.8350   -1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9995    0.8603    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252   -0.4802   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0044   -0.1477    1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936    1.2785   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0227    0.3372   -2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338    1.1235   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -2.7169   -0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -1.5157   -2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782   -2.5900   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735   -1.6215   -1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 22 26  1  0
 26 27  1  1
 27 28  2  0
 27 29  1  0
 26 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  3
 39 40  1  0
 39 41  1  0
 33 42  1  0
 42 43  1  6
 42 44  1  0
 44 45  1  0
 25  2  1  0
 42 26  1  0
 15  5  1  0
 25 19  1  0
 45 21  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  1
  5 49  1  1
  7 50  1  1
  8 51  1  0
  8 52  1  0
  9 53  1  0
 10 54  1  6
 12 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  6
 14 59  1  0
 15 60  1  1
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 20 66  1  0
 20 67  1  0
 20 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  1
 29 74  1  0
 30 75  1  1
 31 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  1
 34 80  1  6
 35 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  0
 36 85  1  0
 37 86  1  0
 37 87  1  0
 38 88  1  0
 40 89  1  0
 40 90  1  0
 40 91  1  0
 41 92  1  0
 41 93  1  0
 41 94  1  0
 43 95  1  0
 43 96  1  0
 43 97  1  0
 44 98  1  0
 44 99  1  0
 45100  1  0
 45101  1  0
M  END


  Mrv1652307012119073D          

101105  0  0  0  0            999 V2000
   -3.6197    2.2298    0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386    1.0212    0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0385   -0.1308    1.1823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1846   -0.1120    0.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3141   -0.0796    1.2034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0368    1.0810    0.8364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9610    1.1527   -0.5521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5999    2.4589   -0.9754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8995    3.5000   -0.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6229   -0.0269   -1.2206 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7928   -0.5736   -2.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3316   -0.4643   -3.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1170   -1.0487   -0.2454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4651   -0.7873    0.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2622   -1.2333    0.9616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6253   -2.4700    0.9962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101   -1.3717    0.9907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3051   -1.2892   -0.2151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3849   -0.1280   -0.2200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5194    0.6004   -1.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0724   -0.4842   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877    0.2185    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867    1.5369    1.2446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8440    1.9811    1.0155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6959    0.7465    0.9643 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1533   -0.4768    0.9902 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8451   -1.7520    1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2121   -2.8952    1.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326   -1.6739    2.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366    0.2553    1.8040 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1736    1.6060    1.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762   -0.3092    1.3004 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2123   -1.1435    0.0900 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2754   -0.9874   -0.9459 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9694   -1.8700   -2.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6511   -1.3281   -0.5574 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4025   -0.5956    0.4687 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6814    0.8304    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9407    1.2440    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2483    2.6834   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0505    0.2905    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407   -0.7046   -0.3498 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9118    0.5960   -1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365   -1.6746   -1.1116 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5471   -1.6309   -0.8929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6729    2.4692    0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141    3.0595    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3410   -0.1155    2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0982   -0.0724    2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8957    1.1961   -0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6579    2.4231   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6509    2.5493   -2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2567    3.9127   -1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5287    0.3639   -1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5098    0.5966   -3.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2501   -1.0879   -3.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5845   -0.8559   -4.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1437   -2.0310   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7559    0.0898   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9647   -1.2464    1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5383   -2.8111    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999   -1.6321    1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -2.2212    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7949   -2.2542   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0017   -1.2563   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410    0.9359   -1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9442   -0.0923   -2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1701    1.4838   -1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984    1.4721    2.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009    2.3772    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381    2.6300    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130    2.5939    1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105    0.1383    1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611   -2.1621    2.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561   -0.0463    2.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2023    2.0774    2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282   -0.9174    2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0765    0.5629    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100   -2.2451    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2435    0.0834   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9546   -2.2160   -2.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4812   -2.8137   -1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953   -1.3056   -2.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7016   -2.4339   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3409   -1.3556   -1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0783   -0.6531    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4363   -1.1001    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    1.5463   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3290    2.8293   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7682    3.3806    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9517    2.8350   -1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9995    0.8603    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252   -0.4802   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0044   -0.1477    1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936    1.2785   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0227    0.3372   -2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338    1.1235   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -2.7169   -0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -1.5157   -2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782   -2.5900   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735   -1.6215   -1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  3  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 25  2  1  0  0  0  0
 42 26  1  0  0  0  0
 15  5  1  0  0  0  0
 25 19  1  0  0  0  0
 45 21  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  3 48  1  1  0  0  0
  5 49  1  1  0  0  0
  7 50  1  1  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
  9 53  1  0  0  0  0
 10 54  1  6  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 13 58  1  6  0  0  0
 14 59  1  0  0  0  0
 15 60  1  1  0  0  0
 16 61  1  0  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
 18 64  1  0  0  0  0
 18 65  1  0  0  0  0
 20 66  1  0  0  0  0
 20 67  1  0  0  0  0
 20 68  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 25 73  1  1  0  0  0
 29 74  1  0  0  0  0
 30 75  1  1  0  0  0
 31 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 79  1  1  0  0  0
 34 80  1  6  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
 36 84  1  0  0  0  0
 36 85  1  0  0  0  0
 37 86  1  0  0  0  0
 37 87  1  0  0  0  0
 38 88  1  0  0  0  0
 40 89  1  0  0  0  0
 40 90  1  0  0  0  0
 40 91  1  0  0  0  0
 41 92  1  0  0  0  0
 41 93  1  0  0  0  0
 41 94  1  0  0  0  0
 43 95  1  0  0  0  0
 43 96  1  0  0  0  0
 43 97  1  0  0  0  0
 44 98  1  0  0  0  0
 44 99  1  0  0  0  0
 45100  1  0  0  0  0
 45101  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006896

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]12C3=C(C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])[C@@]2([H])O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(=C([H])[H])[C@]1([H])C([H])([H])C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O9/c1-19(2)9-8-10-20(3)25-17-28(38)36(33(41)42)24-12-11-22-21(4)26(14-15-34(22,5)23(24)13-16-35(25,36)6)44-32-30(40)29(39)31(43-7)27(18-37)45-32/h9,20,22,25-32,37-40H,4,8,10-18H2,1-3,5-7H3,(H,41,42)/t20-,22+,25-,26+,27-,28-,29-,30-,31-,32+,34+,35-,36-/m1/s1

> <INCHI_KEY>
MCYFTUBTCPLGQB-YYCFVYRFSA-N

> <FORMULA>
C36H56O9

> <MOLECULAR_WEIGHT>
632.835

> <EXACT_MASS>
632.392433383

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
72.33035174742132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,7R,11S,12R,14R,15R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-12-hydroxy-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]-6-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-11-carboxylic acid

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.892151980000001

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.272581297347502

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.389105937286201

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981292588723716

> <JCHEM_POLAR_SURFACE_AREA>
145.91000000000003

> <JCHEM_REFRACTIVITY>
170.24430000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7R,11S,12R,14R,15R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-12-hydroxy-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]-6-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-11-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

101105  0  0  0  0  0  0  0  0999 V2000
   -3.6197    2.2298    0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386    1.0212    0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0385   -0.1308    1.1823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1846   -0.1120    0.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3141   -0.0796    1.2034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0368    1.0810    0.8364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9610    1.1527   -0.5521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5999    2.4589   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8995    3.5000   -0.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6229   -0.0269   -1.2206 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7928   -0.5736   -2.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3316   -0.4643   -3.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1170   -1.0487   -0.2454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4651   -0.7873    0.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2622   -1.2333    0.9616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6253   -2.4700    0.9962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101   -1.3717    0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051   -1.2892   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849   -0.1280   -0.2200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5194    0.6004   -1.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0724   -0.4842   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877    0.2185    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867    1.5369    1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    1.9811    1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959    0.7465    0.9643 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1533   -0.4768    0.9902 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8451   -1.7520    1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2121   -2.8952    1.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326   -1.6739    2.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366    0.2553    1.8040 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1736    1.6060    1.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762   -0.3092    1.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123   -1.1435    0.0900 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2754   -0.9874   -0.9459 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9694   -1.8700   -2.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6511   -1.3281   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4025   -0.5956    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6814    0.8304    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9407    1.2440    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2483    2.6834   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0505    0.2905    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407   -0.7046   -0.3498 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9118    0.5960   -1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365   -1.6746   -1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471   -1.6309   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6729    2.4692    0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141    3.0595    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3410   -0.1155    2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0982   -0.0724    2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8957    1.1961   -0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6579    2.4231   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6509    2.5493   -2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2567    3.9127   -1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5287    0.3639   -1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5098    0.5966   -3.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2501   -1.0879   -3.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5845   -0.8559   -4.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1437   -2.0310   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7559    0.0898   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9647   -1.2464    1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5383   -2.8111    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999   -1.6321    1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -2.2212    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7949   -2.2542   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0017   -1.2563   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410    0.9359   -1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9442   -0.0923   -2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1701    1.4838   -1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984    1.4721    2.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009    2.3772    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381    2.6300    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130    2.5939    1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105    0.1383    1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611   -2.1621    2.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561   -0.0463    2.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2023    2.0774    2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282   -0.9174    2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0765    0.5629    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100   -2.2451    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2435    0.0834   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9546   -2.2160   -2.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4812   -2.8137   -1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953   -1.3056   -2.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7016   -2.4339   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3409   -1.3556   -1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0783   -0.6531    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4363   -1.1001    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    1.5463   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3290    2.8293   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7682    3.3806    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9517    2.8350   -1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9995    0.8603    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252   -0.4802   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0044   -0.1477    1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936    1.2785   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0227    0.3372   -2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338    1.1235   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -2.7169   -0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -1.5157   -2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782   -2.5900   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735   -1.6215   -1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 22 26  1  0
 26 27  1  1
 27 28  2  0
 27 29  1  0
 26 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  3
 39 40  1  0
 39 41  1  0
 33 42  1  0
 42 43  1  6
 42 44  1  0
 44 45  1  0
 25  2  1  0
 42 26  1  0
 15  5  1  0
 25 19  1  0
 45 21  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  1
  5 49  1  1
  7 50  1  1
  8 51  1  0
  8 52  1  0
  9 53  1  0
 10 54  1  6
 12 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  6
 14 59  1  0
 15 60  1  1
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 20 66  1  0
 20 67  1  0
 20 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  1
 29 74  1  0
 30 75  1  1
 31 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  1
 34 80  1  6
 35 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  0
 36 85  1  0
 37 86  1  0
 37 87  1  0
 38 88  1  0
 40 89  1  0
 40 90  1  0
 40 91  1  0
 41 92  1  0
 41 93  1  0
 41 94  1  0
 43 95  1  0
 43 96  1  0
 43 97  1  0
 44 98  1  0
 44 99  1  0
 45100  1  0
 45101  1  0
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      -3.620   2.230   0.842  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.139   1.021   0.986  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.038  -0.131   1.182  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.185  -0.112   0.428  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.314  -0.080   1.203  0.00  0.00           C+0
HETATM    6  O   UNK     0      -7.037   1.081   0.836  0.00  0.00           O+0
HETATM    7  C   UNK     0      -6.961   1.153  -0.552  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.600   2.459  -0.975  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.899   3.500  -0.386  0.00  0.00           O+0
HETATM   10  C   UNK     0      -7.623  -0.027  -1.221  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.793  -0.574  -2.196  0.00  0.00           O+0
HETATM   12  C   UNK     0      -7.332  -0.464  -3.465  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.117  -1.049  -0.245  0.00  0.00           C+0
HETATM   14  O   UNK     0      -9.465  -0.787   0.080  0.00  0.00           O+0
HETATM   15  C   UNK     0      -7.262  -1.233   0.962  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.625  -2.470   0.996  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.210  -1.372   0.991  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.305  -1.289  -0.215  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.385  -0.128  -0.220  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.519   0.600  -1.535  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.072  -0.484  -0.097  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.888   0.219   0.700  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.587   1.537   1.245  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.844   1.981   1.016  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.696   0.747   0.964  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.153  -0.477   0.990  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.845  -1.752   1.653  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.212  -2.895   1.329  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.033  -1.674   2.802  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.137   0.255   1.804  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.174   1.606   1.750  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.476  -0.309   1.300  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.212  -1.143   0.090  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.275  -0.987  -0.946  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.969  -1.870  -2.184  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.651  -1.328  -0.557  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.402  -0.596   0.469  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.681   0.830   0.138  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.941   1.244   0.083  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.248   2.683  -0.249  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.050   0.291   0.349  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.841  -0.705  -0.350  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.912   0.596  -1.127  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.037  -1.675  -1.112  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.547  -1.631  -0.893  0.00  0.00           C+0
HETATM   46  H   UNK     0      -4.673   2.469   0.854  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.914   3.059   0.698  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.341  -0.116   2.264  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.098  -0.072   2.298  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.896   1.196  -0.847  0.00  0.00           H+0
HETATM   51  H   UNK     0      -8.658   2.423  -0.594  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.651   2.549  -2.086  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.257   3.913  -1.044  0.00  0.00           H+0
HETATM   54  H   UNK     0      -8.529   0.364  -1.761  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.510   0.597  -3.759  0.00  0.00           H+0
HETATM   56  H   UNK     0      -8.250  -1.088  -3.598  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.585  -0.856  -4.186  0.00  0.00           H+0
HETATM   58  H   UNK     0      -8.144  -2.031  -0.788  0.00  0.00           H+0
HETATM   59  H   UNK     0      -9.756   0.090  -0.281  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.965  -1.246   1.848  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.538  -2.811   1.926  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.600  -1.632   1.883  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.900  -2.221   0.817  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.795  -2.254  -0.293  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.002  -1.256  -1.106  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.541   0.936  -1.941  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.944  -0.092  -2.308  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.170   1.484  -1.491  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.698   1.472   2.367  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.201   2.377   0.833  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.938   2.630   0.129  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.213   2.594   1.878  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.411   0.138   1.875  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.161  -2.162   2.852  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.056  -0.046   2.867  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.202   2.077   2.617  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.928  -0.917   2.132  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.077   0.563   1.010  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.210  -2.245   0.345  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.244   0.083  -1.306  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.955  -2.216  -2.644  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.481  -2.814  -1.898  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.495  -1.306  -2.989  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.702  -2.434  -0.255  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.341  -1.356  -1.480  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.078  -0.653   1.507  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.436  -1.100   0.502  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.908   1.546  -0.063  0.00  0.00           H+0
HETATM   89  H   UNK     0      10.329   2.829  -0.193  0.00  0.00           H+0
HETATM   90  H   UNK     0       8.768   3.381   0.446  0.00  0.00           H+0
HETATM   91  H   UNK     0       8.952   2.835  -1.303  0.00  0.00           H+0
HETATM   92  H   UNK     0      10.999   0.860   0.295  0.00  0.00           H+0
HETATM   93  H   UNK     0      10.125  -0.480  -0.448  0.00  0.00           H+0
HETATM   94  H   UNK     0      10.004  -0.148   1.373  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.694   1.278  -0.799  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.023   0.337  -2.189  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.934   1.123  -1.055  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.368  -2.717  -0.928  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.281  -1.516  -2.209  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.178  -2.590  -0.455  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.074  -1.621  -1.921  0.00  0.00           H+0
CONECT    1    2   46   47                                                  
CONECT    2    1    3   25                                                  
CONECT    3    2    4   17   48                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   15   49                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   10   50                                             
CONECT    8    7    9   51   52                                             
CONECT    9    8   53                                                       
CONECT   10    7   11   13   54                                             
CONECT   11   10   12                                                       
CONECT   12   11   55   56   57                                             
CONECT   13   10   14   15   58                                             
CONECT   14   13   59                                                       
CONECT   15   13   16    5   60                                             
CONECT   16   15   61                                                       
CONECT   17    3   18   62   63                                             
CONECT   18   17   19   64   65                                             
CONECT   19   18   20   21   25                                             
CONECT   20   19   66   67   68                                             
CONECT   21   19   22   45                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   24   69   70                                             
CONECT   24   23   25   71   72                                             
CONECT   25   24    2   19   73                                             
CONECT   26   22   27   30   42                                             
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   74                                                       
CONECT   30   26   31   32   75                                             
CONECT   31   30   76                                                       
CONECT   32   30   33   77   78                                             
CONECT   33   32   34   42   79                                             
CONECT   34   33   35   36   80                                             
CONECT   35   34   81   82   83                                             
CONECT   36   34   37   84   85                                             
CONECT   37   36   38   86   87                                             
CONECT   38   37   39   88                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39   89   90   91                                             
CONECT   41   39   92   93   94                                             
CONECT   42   33   43   44   26                                             
CONECT   43   42   95   96   97                                             
CONECT   44   42   45   98   99                                             
CONECT   45   44   21  100  101                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    3                                                            
CONECT   49    5                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   18                                                            
CONECT   66   20                                                            
CONECT   67   20                                                            
CONECT   68   20                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   36                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
CONECT   88   38                                                            
CONECT   89   40                                                            
CONECT   90   40                                                            
CONECT   91   40                                                            
CONECT   92   41                                                            
CONECT   93   41                                                            
CONECT   94   41                                                            
CONECT   95   43                                                            
CONECT   96   43                                                            
CONECT   97   43                                                            
CONECT   98   44                                                            
CONECT   99   44                                                            
CONECT  100   45                                                            
CONECT  101   45                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  210    0
END

RDKit          3D

101105  0  0  0  0  0  0  0  0999 V2000
   -3.6197    2.2298    0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386    1.0212    0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0385   -0.1308    1.1823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1846   -0.1120    0.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3141   -0.0796    1.2034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0368    1.0810    0.8364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9610    1.1527   -0.5521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5999    2.4589   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8995    3.5000   -0.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6229   -0.0269   -1.2206 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7928   -0.5736   -2.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3316   -0.4643   -3.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1170   -1.0487   -0.2454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4651   -0.7873    0.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2622   -1.2333    0.9616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6253   -2.4700    0.9962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101   -1.3717    0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051   -1.2892   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849   -0.1280   -0.2200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5194    0.6004   -1.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0724   -0.4842   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877    0.2185    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867    1.5369    1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    1.9811    1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959    0.7465    0.9643 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1533   -0.4768    0.9902 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8451   -1.7520    1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2121   -2.8952    1.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326   -1.6739    2.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366    0.2553    1.8040 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1736    1.6060    1.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762   -0.3092    1.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123   -1.1435    0.0900 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2754   -0.9874   -0.9459 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9694   -1.8700   -2.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6511   -1.3281   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4025   -0.5956    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6814    0.8304    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9407    1.2440    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2483    2.6834   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0505    0.2905    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407   -0.7046   -0.3498 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9118    0.5960   -1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365   -1.6746   -1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471   -1.6309   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6729    2.4692    0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141    3.0595    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3410   -0.1155    2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0982   -0.0724    2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8957    1.1961   -0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6579    2.4231   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6509    2.5493   -2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2567    3.9127   -1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5287    0.3639   -1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5098    0.5966   -3.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2501   -1.0879   -3.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5845   -0.8559   -4.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1437   -2.0310   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7559    0.0898   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9647   -1.2464    1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5383   -2.8111    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999   -1.6321    1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -2.2212    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7949   -2.2542   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0017   -1.2563   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410    0.9359   -1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9442   -0.0923   -2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1701    1.4838   -1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984    1.4721    2.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009    2.3772    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381    2.6300    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130    2.5939    1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105    0.1383    1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611   -2.1621    2.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561   -0.0463    2.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2023    2.0774    2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282   -0.9174    2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0765    0.5629    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100   -2.2451    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2435    0.0834   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9546   -2.2160   -2.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4812   -2.8137   -1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953   -1.3056   -2.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7016   -2.4339   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3409   -1.3556   -1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0783   -0.6531    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4363   -1.1001    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    1.5463   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3290    2.8293   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7682    3.3806    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9517    2.8350   -1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9995    0.8603    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252   -0.4802   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0044   -0.1477    1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936    1.2785   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0227    0.3372   -2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338    1.1235   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -2.7169   -0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -1.5157   -2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782   -2.5900   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735   -1.6215   -1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 22 26  1  0
 26 27  1  1
 27 28  2  0
 27 29  1  0
 26 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  3
 39 40  1  0
 39 41  1  0
 33 42  1  0
 42 43  1  6
 42 44  1  0
 44 45  1  0
 25  2  1  0
 42 26  1  0
 15  5  1  0
 25 19  1  0
 45 21  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  1
  5 49  1  1
  7 50  1  1
  8 51  1  0
  8 52  1  0
  9 53  1  0
 10 54  1  6
 12 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  6
 14 59  1  0
 15 60  1  1
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 20 66  1  0
 20 67  1  0
 20 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  1
 29 74  1  0
 30 75  1  1
 31 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  1
 34 80  1  6
 35 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  0
 36 85  1  0
 37 86  1  0
 37 87  1  0
 38 88  1  0
 40 89  1  0
 40 90  1  0
 40 91  1  0
 41 92  1  0
 41 93  1  0
 41 94  1  0
 43 95  1  0
 43 96  1  0
 43 97  1  0
 44 98  1  0
 44 99  1  0
 45100  1  0
 45101  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,5S,7R,11S,12R,14R,15R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-12-hydroxy-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]-6-methylidenetetracyclo[8.7.0.0,.0,]heptadec-1(10)-ene-11-carboxylate	Generator

Chemical Formula

C₃₆H₅₆O₉

Average Mass

632.8350 Da

Monoisotopic Mass

632.39243 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CCC4=C3CC[C@]3(C)[C@H](C[C@@H](O)[C@@]43C(O)=O)[C@H](C)CCC=C(C)C)C2=C)O[C@@H]1CO

InChI Identifier

InChI=1S/C36H56O9/c1-19(2)9-8-10-20(3)25-17-28(38)36(33(41)42)24-12-11-22-21(4)26(14-15-34(22,5)23(24)13-16-35(25,36)6)44-32-30(40)29(39)31(43-7)27(18-37)45-32/h9,20,22,25-32,37-40H,4,8,10-18H2,1-3,5-7H3,(H,41,42)/t20-,22+,25-,26+,27-,28-,29-,30-,31-,32+,34+,35-,36-/m1/s1

InChI Key

MCYFTUBTCPLGQB-YYCFVYRFSA-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
Unknown-fungus sp.	NPAtlas	17286994

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Diterpene glycoside
Cholestane-skeleton
Steroidal glycoside
Steroid acid
Diterpenoid
Hydroxysteroid
15-hydroxysteroid
Terpene glycoside
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
O-glycosyl compound
Glycosyl compound
Beta-hydroxy acid
Fatty acyl
Oxane
Monosaccharide
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	3.55	ALOGPS
logP	3.89	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	4.39	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	170.24 m³·mol⁻¹	ChemAxon
Polarizability	72.33 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA001751

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17279321

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16122393

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Weber RW, Kappe R, Paululat T, Mosker E, Anke H: Anti-Candida metabolites from endophytic fungi. Phytochemistry. 2007 Mar;68(6):886-92. doi: 10.1016/j.phytochem.2006.12.017. Epub 2007 Feb 6. [PubMed:17286994 ]

Showing NP-Card for Ascosteroside B (NP0006896)

MOL for NP0006896 (Ascosteroside B)

3D MOL for NP0006896 (Ascosteroside B)

3D SDF for NP0006896 (Ascosteroside B)

3D-SDF for NP0006896 (Ascosteroside B)

PDB for NP0006896 (Ascosteroside B)

3D PDB for NP0006896 (Ascosteroside B)

SMILES for NP0006896 (Ascosteroside B)

INCHI for NP0006896 (Ascosteroside B)

Structure for NP0006896 (Ascosteroside B)

3D Structure for NP0006896 (Ascosteroside B)