NP-MRD: Showing NP-Card for (2s,3s,6r)-6-[(1r,3as,3bs,5r,5ar,7s,9ar,9bs,11ar)-5,5a,7-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2-hydroxy-2,3-dimethylheptyl decanoate (NP0249960)

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Record Information

Version

1.0

Created at

2022-09-07 12:40:07 UTC

Updated at

2022-09-07 12:40:07 UTC

NP-MRD ID

NP0249960

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s,6r)-6-[(1r,3as,3bs,5r,5ar,7s,9ar,9bs,11ar)-5,5a,7-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2-hydroxy-2,3-dimethylheptyl decanoate

Description

(2S,3S,6R)-2-hydroxy-2,3-dimethyl-6-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-5,7,8-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]heptyl decanoate belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups. (2s,3s,6r)-6-[(1r,3as,3bs,5r,5ar,7s,9ar,9bs,11ar)-5,5a,7-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2-hydroxy-2,3-dimethylheptyl decanoate is found in Sarcophyton glaucum. It was first documented in 2022 (PMID: 36130844). Based on a literature review a significant number of articles have been published on (2S,3S,6R)-2-hydroxy-2,3-dimethyl-6-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-5,7,8-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]heptyl decanoate (PMID: 36130843) (PMID: 36130842) (PMID: 36130841) (PMID: 36130840) (PMID: 36130836) (PMID: 36130834).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072214402D          

 44 47  0  0  1  0            999 V2000
   14.5980   -4.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3124   -4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0269   -4.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7414   -4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4558   -4.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1703   -4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8848   -4.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5993   -4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3137   -4.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0282   -4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0282   -5.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7427   -4.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4571   -4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1716   -4.1249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.5841   -4.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7591   -3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8861   -3.7124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   24.6005   -4.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.7440   -3.7124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.8302   -2.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6372   -2.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0497   -3.4349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   29.4087   -2.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2156   -3.1649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   30.4706   -3.9495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.0226   -3.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2776   -4.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5325   -4.9056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.3395   -5.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   29.9186   -4.5626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   29.1116   -4.3911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.5595   -5.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7526   -4.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4976   -4.0480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.8845   -4.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  6  0  0  0
 14 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 23 21  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
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 31 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 27 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 26 43  1  0  0  0  0
 23 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  END

     RDKit          3D

112115  0  0  0  0  0  0  0  0999 V2000
   12.9715    1.6581   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6765    0.3935   -1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2162   -0.6373   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8744   -1.9641   -0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7759   -1.9481   -1.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4808   -1.4159   -1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4080   -1.4507   -2.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0942   -0.9283   -1.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5853   -1.7078   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2645   -1.1467    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3988   -1.4298    1.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1048   -0.6649    0.7548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5920   -0.7705    0.7899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0228   -2.1990    0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5321   -2.2488    0.7112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0335   -1.7320    1.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9955   -1.5272   -0.5113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5150   -2.1893   -1.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5055   -1.6406   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4333    1.6956    2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7037    0.2265    3.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816    1.7954    3.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  6
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  6
 31 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  1  1
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  1
 43 23  1  0
 43 26  1  0
 40 27  1  0
 38 31  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
  9 63  1  0
 13 64  1  0
 13 65  1  0
 15 66  1  0
 15 67  1  0
 15 68  1  0
 16 69  1  0
 17 70  1  1
 18 71  1  0
 18 72  1  0
 18 73  1  0
 19 74  1  0
 19 75  1  0
 20 76  1  0
 20 77  1  0
 21 78  1  1
 22 79  1  0
 22 80  1  0
 22 81  1  0
 23 82  1  6
 24 83  1  0
 24 84  1  0
 25 85  1  0
 25 86  1  0
 26 87  1  6
 27 88  1  1
 28 89  1  0
 28 90  1  0
 29 91  1  6
 30 92  1  0
 32 93  1  0
 33 94  1  0
 33 95  1  0
 34 96  1  6
 35 97  1  0
 36 98  1  0
 36 99  1  0
 37100  1  0
 37101  1  0
 39102  1  0
 39103  1  0
 39104  1  0
 40105  1  6
 41106  1  0
 41107  1  0
 42108  1  0
 42109  1  0
 44110  1  0
 44111  1  0
 44112  1  0
M  END


  Mrv1652309072214402D          

 44 47  0  0  1  0            999 V2000
   14.5980   -4.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3124   -4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0269   -4.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7414   -4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4558   -4.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1703   -4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8848   -4.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5993   -4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3137   -4.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0282   -4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0282   -5.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7427   -4.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4571   -4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1716   -4.1249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.5841   -4.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7591   -3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8861   -3.7124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.8861   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6005   -4.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3150   -3.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0295   -4.1249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.0295   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7440   -3.7124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.8302   -2.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6372   -2.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0497   -3.4349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.8566   -3.6064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.4087   -2.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2156   -3.1649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.7677   -2.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4706   -3.9495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.0226   -3.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2776   -4.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5325   -4.9056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.3395   -5.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9805   -5.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1735   -5.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9186   -4.5626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.3665   -5.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1116   -4.3911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.5595   -5.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7526   -4.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4976   -4.0480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.8845   -4.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  6  0  0  0
 14 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 23 21  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 27 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 26 43  1  0  0  0  0
 23 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0249960

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC(=O)OC[C@@](C)(O)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C38H68O6/c1-7-8-9-10-11-12-13-14-34(41)44-25-37(6,42)27(3)16-15-26(2)30-17-18-31-29-23-33(40)38(43)24-28(39)19-22-36(38,5)32(29)20-21-35(30,31)4/h26-33,39-40,42-43H,7-25H2,1-6H3/t26-,27+,28+,29+,30-,31+,32+,33-,35-,36-,37-,38+/m1/s1

> <INCHI_KEY>
JLFRIOJUMJHQAO-GZWNRPHDSA-N

> <FORMULA>
C38H68O6

> <MOLECULAR_WEIGHT>
620.956

> <EXACT_MASS>
620.50158991

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
76.83996088303132

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,6R)-2-hydroxy-2,3-dimethyl-6-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-5,7,8-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptyl decanoate

> <JCHEM_LOGP>
7.312061221000003

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.007593807549497

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.212244010351021

> <JCHEM_PKA_STRONGEST_BASIC>
-2.728020209621212

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
176.44929999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,6R)-2-hydroxy-2,3-dimethyl-6-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-5,7,8-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptyl decanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      27.250  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.583  -8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.917  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.251  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      32.584  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.918  -8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      35.252  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      36.585  -8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      37.919  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      39.253  -8.470   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      39.253 -10.010   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      40.586  -7.700   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      41.920  -8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      43.254  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      44.024  -9.034   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      42.484  -6.366   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      44.587  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      44.587  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      45.921  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      47.255  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      48.588  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      48.588  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      49.922  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      50.083  -5.398   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      51.589  -5.078   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      52.359  -6.412   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      53.866  -6.732   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      54.896  -5.588   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      56.403  -5.908   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      57.433  -4.763   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      56.878  -7.372   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      57.909  -6.228   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      58.385  -7.693   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      58.861  -9.157   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      60.367  -9.477   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      57.830 -10.302   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      56.324  -9.981   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      55.848  -8.517   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      54.817  -9.661   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      54.342  -8.197   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      53.311  -9.341   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      51.805  -9.021   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      51.329  -7.556   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      50.184  -8.587   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   43                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   43                                                  
CONECT   27   26   28   40                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33   38                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   31   39   40                                             
CONECT   39   38                                                            
CONECT   40   38   27   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   26   23   44                                             
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Value	Source
(2S,3S,6R)-2-Hydroxy-2,3-dimethyl-6-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-5,7,8-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl]heptyl decanoic acid	Generator

Chemical Formula

C₃₈H₆₈O₆

Average Mass

620.9560 Da

Monoisotopic Mass

620.50159 Da

IUPAC Name

(2S,3S,6R)-2-hydroxy-2,3-dimethyl-6-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-5,7,8-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptyl decanoate

Traditional Name

(2S,3S,6R)-2-hydroxy-2,3-dimethyl-6-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-5,7,8-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptyl decanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(=O)OC[C@@](C)(O)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

InChI Identifier

InChI=1S/C38H68O6/c1-7-8-9-10-11-12-13-14-34(41)44-25-37(6,42)27(3)16-15-26(2)30-17-18-31-29-23-33(40)38(43)24-28(39)19-22-36(38,5)32(29)20-21-35(30,31)4/h26-33,39-40,42-43H,7-25H2,1-6H3/t26-,27+,28+,29+,30-,31+,32+,33-,35-,36-,37-,38+/m1/s1

InChI Key

JLFRIOJUMJHQAO-GZWNRPHDSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Sarcophyton glaucum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Tetrahydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Tetrahydroxy bile acid, alcohol, or derivatives
25-hydroxysteroid
Steroid ester
3-hydroxysteroid
6-hydroxysteroid
3-beta-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	7.31	ChemAxon
pKa (Strongest Acidic)	13.21	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	176.45 m³·mol⁻¹	ChemAxon
Polarizability	76.84 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162869907

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cani I, Righini M, Cenni P, Foschi M: Teaching NeuroImage: Partially Reversible Widespread Leukoencephalopathy Associated With Atypical Hemolytic Uremic Syndrome. Neurology. 2022 Sep 21. pii: WNL.0000000000201378. doi: 10.1212/WNL.0000000000201378. [PubMed:36130844 ]
Sasaki R, Morimoto S, Ozawa F, Okano H, Yoshida M, Ishiura H, Tsuji S, Kuzuhara S, Kokubo Y: APOE Alleles With Tau and Abeta Pathology In Patients With Amyotrophic Lateral Sclerosis and Parkinsonism-Dementia Complex in the Kii Peninsula. Neurology. 2022 Sep 21. pii: WNL.0000000000201156. doi: 10.1212/WNL.0000000000201156. [PubMed:36130843 ]
Zhang Z, Wang M, Gill D, Liu X: Genetically Predicted Smoking and Alcohol Consumption and Functional Outcome After Ischemic Stroke. Neurology. 2022 Sep 21. pii: WNL.0000000000201291. doi: 10.1212/WNL.0000000000201291. [PubMed:36130842 ]
Khamis S, Mitakidou MR, Champion M, Goyal S, Jones RL, Siddiqui A, Sabanathan S, Hedderly T, Lin JP, Jungbluth H, Papandreou A: Clinical Reasoning: A Teenage Girl With Progressive Hyperkinetic Movements, Seizures, and Encephalopathy. Neurology. 2022 Sep 21. pii: WNL.0000000000201385. doi: 10.1212/WNL.0000000000201385. [PubMed:36130841 ]
Rosenberg A, Ohlund-Wistbacka U, Hall A, Bonnard A, Hagman G, Ryden M, Thunborg C, Wiggenraad F, Sandebring-Matton A, Solomon A, Kivipelto M: beta-Amyloid, Tau, Neurodegeneration Classification and Eligibility for Anti-amyloid Treatment in a Memory Clinic Population. Neurology. 2022 Sep 21. pii: WNL.0000000000201043. doi: 10.1212/WNL.0000000000201043. [PubMed:36130840 ]
Yu H, Cai G, Wu J, Li Q: Clinical Phenotypic Variability and Significance of Pneumolabyrinth After Tympanum-Penetrating Injury. Ear Nose Throat J. 2022 Sep 21:1455613221128132. doi: 10.1177/01455613221128132. [PubMed:36130836 ]
Bedford J, Martin P, Crowe S, Wagstaff D, Santos C, Singleton G, Baumber R, Vindrola-Padros C, Vohra R, Swart M, Oliver CM, Dorey J, Leeman I, Moonesinghe SR: Development and internal validation of a model for postoperative morbidity in adults undergoing major elective colorectal surgery: the peri-operative quality improvement programme (PQIP) colorectal risk model. Anaesthesia. 2022 Sep 21. doi: 10.1111/anae.15858. [PubMed:36130834 ]
Silverman A, Beres S: Child Neurology: Horner Syndrome in an Otherwise Well-Appearing Infant. Neurology. 2022 Sep 21. pii: WNL.0000000000201377. doi: 10.1212/WNL.0000000000201377. [PubMed:36130839 ]
Harada Y, Wang SH, Juel VC: Clinical Reasoning: A 36-Year-Old Man With Asymmetric Muscle Weakness. Neurology. 2022 Sep 21. pii: WNL.0000000000201379. doi: 10.1212/WNL.0000000000201379. [PubMed:36130838 ]
Guest O, Memon AA, Chukweubuka A, Zaheer M, Siddiqi N: Robotic low anterior resection for locally advanced rectal cancer - A video vignette. Colorectal Dis. 2022 Sep 21. doi: 10.1111/codi.16345. [PubMed:36130837 ]
Pellicori P, Kalra PR, Clark AL, Friday JM, Cleland JGF: Chronic kidney disease (CKD) and CKD-ism in heart failure - what a mess! Eur J Heart Fail. 2022 Sep 21. doi: 10.1002/ejhf.2696. [PubMed:36130835 ]
Yuan X, Su Q, Wang H, Shi S, Liu L, Lv J, Wang S, Zhu L, Zhang H: Genetic Variants of the COL4A3 , COL4A4 , and COL4A5 Genes Contribute to Thinned Glomerular Basement Membrane Lesions in Sporadic IgA Nephropathy Patients. J Am Soc Nephrol. 2023 Jan 1;34(1):132-144. doi: 10.1681/ASN.2021111447. Epub 2022 Oct 5. [PubMed:36130833 ]
Wu C, O'Keeffe C, Sanford J, Hagel J, Childs S, Evers G, Melbourne J, West C, Koch M, Cornia PB: Simple signature/countersignature shared-accountability quality improvement initiative to improve reliability of blood sample collection: an essential clinical task. BMJ Open Qual. 2022 Sep;11(3):e001765. doi: 10.1136/bmjoq-2021-001765. [PubMed:36130832 ]
LOTUS database [Link]

Showing NP-Card for (2s,3s,6r)-6-[(1r,3as,3bs,5r,5ar,7s,9ar,9bs,11ar)-5,5a,7-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2-hydroxy-2,3-dimethylheptyl decanoate (NP0249960)

MOL for NP0249960 ((2s,3s,6r)-6-[(1r,3as,3bs,5r,5ar,7s,9ar,9bs,11ar)-5,5a,7-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2-hydroxy-2,3-dimethylheptyl decanoate)

3D MOL for NP0249960 ((2s,3s,6r)-6-[(1r,3as,3bs,5r,5ar,7s,9ar,9bs,11ar)-5,5a,7-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2-hydroxy-2,3-dimethylheptyl decanoate)

3D SDF for NP0249960 ((2s,3s,6r)-6-[(1r,3as,3bs,5r,5ar,7s,9ar,9bs,11ar)-5,5a,7-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2-hydroxy-2,3-dimethylheptyl decanoate)

3D-SDF for NP0249960 ((2s,3s,6r)-6-[(1r,3as,3bs,5r,5ar,7s,9ar,9bs,11ar)-5,5a,7-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2-hydroxy-2,3-dimethylheptyl decanoate)

PDB for NP0249960 ((2s,3s,6r)-6-[(1r,3as,3bs,5r,5ar,7s,9ar,9bs,11ar)-5,5a,7-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2-hydroxy-2,3-dimethylheptyl decanoate)

3D PDB for NP0249960 ((2s,3s,6r)-6-[(1r,3as,3bs,5r,5ar,7s,9ar,9bs,11ar)-5,5a,7-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2-hydroxy-2,3-dimethylheptyl decanoate)

SMILES for NP0249960 ((2s,3s,6r)-6-[(1r,3as,3bs,5r,5ar,7s,9ar,9bs,11ar)-5,5a,7-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2-hydroxy-2,3-dimethylheptyl decanoate)

INCHI for NP0249960 ((2s,3s,6r)-6-[(1r,3as,3bs,5r,5ar,7s,9ar,9bs,11ar)-5,5a,7-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2-hydroxy-2,3-dimethylheptyl decanoate)

Structure for NP0249960 ((2s,3s,6r)-6-[(1r,3as,3bs,5r,5ar,7s,9ar,9bs,11ar)-5,5a,7-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2-hydroxy-2,3-dimethylheptyl decanoate)

3D Structure for NP0249960 ((2s,3s,6r)-6-[(1r,3as,3bs,5r,5ar,7s,9ar,9bs,11ar)-5,5a,7-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2-hydroxy-2,3-dimethylheptyl decanoate)