NP-MRD: Showing NP-Card for withalongolide B (NP0036390)

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Record Information

Version

2.0

Created at

2021-06-20 19:34:33 UTC

Updated at

2021-06-30 00:08:01 UTC

NP-MRD ID

NP0036390

Secondary Accession Numbers

None

Natural Product Identification

Common Name

withalongolide B

Provided By

JEOL Database JEOL Logo

Description

Withalongolide B belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. withalongolide B is found in Physalis longifolia. withalongolide B was first documented in 2011 (Zhang, H., et al.). Based on a literature review very few articles have been published on withalongolide B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121343D          

 72 77  0  0  0  0            999 V2000
    4.3865   -0.2054   -6.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7275   -1.4378   -5.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121   -2.5845   -6.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309   -2.8248   -7.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614   -3.7842   -5.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856   -4.8948   -6.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618   -3.5979   -4.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318   -2.2636   -3.9079 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6851   -2.3407   -2.4168 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8184   -2.8814   -1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199   -0.9903   -1.8929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0432   -0.4586   -2.7791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9741    0.3506   -1.8667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2143    0.4402   -0.5506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9951    0.8280    0.7166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7005    2.1690    0.4972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3781    2.6620    1.7176 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0477    1.6658    2.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8939    2.2917    3.1051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2695    3.2311    4.2349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2481    2.6505    5.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1426    3.6674    5.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710    3.1132    5.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3863    1.9644    4.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5448    1.5467    4.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    1.3167    3.3144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1972    0.0557    4.0805 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9136    0.3805    5.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156    0.9190    1.9287 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8503   -0.3767    2.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5324   -0.7718    0.6907 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5180   -0.9185   -0.4539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4262   -2.1162   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125   -1.3310   -4.1690 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8553   -0.3612   -7.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1782    0.1316   -5.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530    0.6012   -6.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0102   -1.9031   -8.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4277   -3.2640   -0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391   -3.7199   -2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594   -2.1071   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314   -0.2500   -1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109   -1.2732   -3.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501    0.1702   -3.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7230    4.1358    3.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9235    1.7448    5.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440    4.4839    5.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8717    3.4578    5.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650   -0.5455    3.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535   -0.5692    4.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1306   -0.4693    5.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837    1.7359    1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355   -1.2207    2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371   -0.2685    2.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803   -1.7033    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2832   -0.0118    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451   -3.0396   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -1.9860    0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1205   -2.2907   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0234   -0.2997   -3.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  1  0  0  0  0
 16 15  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
 29 15  1  0  0  0  0
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 26 24  1  0  0  0  0
 26 19  1  0  0  0  0
  8 34  1  0  0  0  0
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  5  3  1  0  0  0  0
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  2 34  1  0  0  0  0
 29 30  1  0  0  0  0
  5  6  2  0  0  0  0
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 32 31  1  0  0  0  0
  3  4  1  0  0  0  0
 31 30  1  0  0  0  0
 24 25  2  0  0  0  0
 32 14  1  0  0  0  0
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 23 22  2  0  0  0  0
 19 18  1  1  0  0  0
 17 18  1  0  0  0  0
 23 24  1  0  0  0  0
 15 52  1  1  0  0  0
 22 20  1  0  0  0  0
 32 33  1  1  0  0  0
 26 29  1  0  0  0  0
  8 41  1  6  0  0  0
 19 17  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 46  1  1  0  0  0
 13 12  1  0  0  0  0
 14 51  1  6  0  0  0
 12 11  1  0  0  0  0
 29 63  1  6  0  0  0
 11 32  1  0  0  0  0
 26 27  1  1  0  0  0
 17 16  1  0  0  0  0
 27 28  1  0  0  0  0
 23 59  1  0  0  0  0
 22 58  1  0  0  0  0
 20 56  1  6  0  0  0
 17 55  1  1  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 31 66  1  0  0  0  0
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 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
  9 42  1  6  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
 21 57  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
M  END

     RDKit          3D

 72 77  0  0  0  0  0  0  0  0999 V2000
    4.3865   -0.2054   -6.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7275   -1.4378   -5.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121   -2.5845   -6.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309   -2.8248   -7.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614   -3.7842   -5.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4618   -3.5979   -4.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318   -2.2636   -3.9079 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.2481    2.6505    5.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1426    3.6674    5.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 67  1  0
 30 64  1  0
 30 65  1  0
 13 49  1  0
 13 50  1  0
 12 47  1  0
 12 48  1  0
  9 42  1  6
 34 71  1  0
 34 72  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  4 39  1  0
  4 40  1  0
 21 57  1  0
 33 68  1  0
 33 69  1  0
 33 70  1  0
 10 43  1  0
 10 44  1  0
 10 45  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  0
M  END


  Mrv1652306202121343D          

 72 77  0  0  0  0            999 V2000
    4.3865   -0.2054   -6.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7275   -1.4378   -5.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121   -2.5845   -6.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309   -2.8248   -7.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614   -3.7842   -5.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856   -4.8948   -6.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618   -3.5979   -4.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318   -2.2636   -3.9079 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6851   -2.3407   -2.4168 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8184   -2.8814   -1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199   -0.9903   -1.8929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0432   -0.4586   -2.7791 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0710    3.1132    5.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3863    1.9644    4.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5448    1.5467    4.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9136    0.3805    5.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156    0.9190    1.9287 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8503   -0.3767    2.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5324   -0.7718    0.6907 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5180   -0.9185   -0.4539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4262   -2.1162   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125   -1.3310   -4.1690 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8553   -0.3612   -7.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1782    0.1316   -5.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9235    1.7448    5.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440    4.4839    5.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8717    3.4578    5.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650   -0.5455    3.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1306   -0.4693    5.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2355   -1.2207    2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371   -0.2685    2.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803   -1.7033    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1451   -3.0396   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1205   -2.2907   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795   -1.5865   -3.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234   -0.2997   -3.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  1  0  0  0  0
 16 15  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
 29 15  1  0  0  0  0
 20 19  1  0  0  0  0
 26 24  1  0  0  0  0
 26 19  1  0  0  0  0
  8 34  1  0  0  0  0
  7  5  1  0  0  0  0
  5  3  1  0  0  0  0
  3  2  2  0  0  0  0
  2 34  1  0  0  0  0
 29 30  1  0  0  0  0
  5  6  2  0  0  0  0
 15 14  1  0  0  0  0
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 32 31  1  0  0  0  0
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 31 30  1  0  0  0  0
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 26 27  1  1  0  0  0
 17 16  1  0  0  0  0
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 28 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036390

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]12C(=O)C([H])=C([H])[C@]([H])(O[H])[C@]11O[C@]1([H])C([H])([H])[C@@]1([H])[C@]3([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])[C@]4([H])OC(=O)C(=C(C([H])([H])[H])C4([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O6/c1-14-11-21(33-25(32)15(14)2)16(3)18-5-6-19-17-12-24-28(34-24)23(31)8-7-22(30)27(28,13-29)20(17)9-10-26(18,19)4/h7-8,16-21,23-24,29,31H,5-6,9-13H2,1-4H3/t16-,17-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1

> <INCHI_KEY>
OZBFGYQTKGOIKC-NSYRIIBJSA-N

> <FORMULA>
C28H38O6

> <MOLECULAR_WEIGHT>
470.606

> <EXACT_MASS>
470.266838944

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
52.74641934105824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-6-hydroxy-2-(hydroxymethyl)-16-methyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-3-one

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
3.581974114333331

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.862386221651953

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.40622873421588

> <JCHEM_PKA_STRONGEST_BASIC>
-2.870259795427355

> <JCHEM_POLAR_SURFACE_AREA>
96.36

> <JCHEM_REFRACTIVITY>
127.19469999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-(hydroxymethyl)-16-methyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 77  0  0  0  0  0  0  0  0999 V2000
    4.3865   -0.2054   -6.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7275   -1.4378   -5.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9856   -4.8948   -6.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8912    3.6016    1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230    4.1358    3.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9235    1.7448    5.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440    4.4839    5.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8717    3.4578    5.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650   -0.5455    3.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535   -0.5692    4.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1306   -0.4693    5.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837    1.7359    1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355   -1.2207    2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371   -0.2685    2.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803   -1.7033    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2832   -0.0118    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451   -3.0396   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -1.9860    0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1205   -2.2907   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795   -1.5865   -3.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234   -0.2997   -3.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  1  0
 16 15  1  0
  9  8  1  0
  8  7  1  0
 29 15  1  0
 20 19  1  0
 26 24  1  0
 26 19  1  0
  8 34  1  0
  7  5  1  0
  5  3  1  0
  3  2  2  0
  2 34  1  0
 29 30  1  0
  5  6  2  0
 15 14  1  0
  2  1  1  0
 32 31  1  0
  3  4  1  0
 31 30  1  0
 24 25  2  0
 32 14  1  0
 20 21  1  0
 23 22  2  0
 19 18  1  1
 17 18  1  0
 23 24  1  0
 15 52  1  1
 22 20  1  0
 32 33  1  1
 26 29  1  0
  8 41  1  6
 19 17  1  0
  9 10  1  0
 14 13  1  0
 11 46  1  1
 13 12  1  0
 14 51  1  6
 12 11  1  0
 29 63  1  6
 11 32  1  0
 26 27  1  1
 17 16  1  0
 27 28  1  0
 23 59  1  0
 22 58  1  0
 20 56  1  6
 17 55  1  1
 16 53  1  0
 16 54  1  0
 31 66  1  0
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 30 65  1  0
 13 49  1  0
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 12 47  1  0
 12 48  1  0
  9 42  1  6
 34 71  1  0
 34 72  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  4 39  1  0
  4 40  1  0
 21 57  1  0
 33 68  1  0
 33 69  1  0
 33 70  1  0
 10 43  1  0
 10 44  1  0
 10 45  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       4.386  -0.205  -6.168  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.728  -1.438  -5.614  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.512  -2.584  -6.294  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.831  -2.825  -7.742  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.961  -3.784  -5.592  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.986  -4.895  -6.109  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.462  -3.598  -4.345  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.132  -2.264  -3.908  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.685  -2.341  -2.417  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.818  -2.881  -1.533  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.120  -0.990  -1.893  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.043  -0.459  -2.779  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.974   0.351  -1.867  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.214   0.440  -0.551  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.995   0.828   0.717  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.700   2.169   0.497  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.378   2.662   1.718  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.048   1.666   2.481  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.894   2.292   3.105  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.269   3.231   4.235  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.248   2.651   5.086  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.143   3.667   5.100  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.071   3.113   5.075  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.386   1.964   4.194  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.545   1.547   4.237  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.715   1.317   3.314  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.197   0.056   4.080  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.914   0.381   5.275  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.016   0.919   1.929  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.850  -0.377   2.011  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.532  -0.772   0.691  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.518  -0.919  -0.454  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.426  -2.116  -0.190  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.313  -1.331  -4.169  0.00  0.00           C+0
HETATM   35  H   UNK     0       4.855  -0.361  -7.142  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.178   0.132  -5.490  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.653   0.601  -6.268  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.718  -3.459  -7.837  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.993  -3.324  -8.242  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.010  -1.903  -8.301  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.272  -1.952  -4.515  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.886  -3.094  -2.382  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.428  -3.264  -0.587  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.339  -3.720  -2.007  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.559  -2.107  -1.311  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.931  -0.250  -1.942  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.611  -1.273  -3.243  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.350   0.170  -3.586  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.933  -0.165  -1.743  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.181   1.338  -2.292  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.546   1.226  -0.697  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.755   0.067   0.928  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.980   2.928   0.169  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.448   2.075  -0.299  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.891   3.602   1.556  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.723   4.136   3.813  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.924   1.745   5.278  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.344   4.484   5.788  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.872   3.458   5.720  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.865  -0.546   3.454  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.354  -0.569   4.391  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.131  -0.469   5.704  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.684   1.736   1.689  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.236  -1.221   2.339  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.637  -0.269   2.762  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.080  -1.703   0.857  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.283  -0.012   0.439  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.145  -3.040  -0.049  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.036  -1.986   0.708  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.121  -2.291  -1.018  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.180  -1.587  -3.550  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.023  -0.300  -3.940  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    3   34    1                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   38   39   40                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    9    7   34   41                                             
CONECT    9   11    8   10   42                                             
CONECT   10    9   43   44   45                                             
CONECT   11    9   46   12   32                                             
CONECT   12   13   11   47   48                                             
CONECT   13   14   12   49   50                                             
CONECT   14   15   32   13   51                                             
CONECT   15   16   29   14   52                                             
CONECT   16   15   17   53   54                                             
CONECT   17   18   19   16   55                                             
CONECT   18   19   17                                                       
CONECT   19   20   26   18   17                                             
CONECT   20   19   21   22   56                                             
CONECT   21   20   57                                                       
CONECT   22   23   20   58                                                  
CONECT   23   22   24   59                                                  
CONECT   24   26   25   23                                                  
CONECT   25   24                                                            
CONECT   26   24   19   29   27                                             
CONECT   27   26   28   60   61                                             
CONECT   28   27   62                                                       
CONECT   29   15   30   26   63                                             
CONECT   30   29   31   64   65                                             
CONECT   31   32   30   66   67                                             
CONECT   32   31   14   33   11                                             
CONECT   33   32   68   69   70                                             
CONECT   34    8    2   71   72                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   20                                                            
CONECT   57   21                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   27                                                            
CONECT   61   27                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
CONECT   65   30                                                            
CONECT   66   31                                                            
CONECT   67   31                                                            
CONECT   68   33                                                            
CONECT   69   33                                                            
CONECT   70   33                                                            
CONECT   71   34                                                            
CONECT   72   34                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  154    0
END

RDKit          3D

72 77  0  0  0  0  0  0  0  0999 V2000
    4.3865   -0.2054   -6.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7275   -1.4378   -5.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121   -2.5845   -6.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309   -2.8248   -7.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614   -3.7842   -5.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856   -4.8948   -6.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618   -3.5979   -4.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318   -2.2636   -3.9079 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6851   -2.3407   -2.4168 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8184   -2.8814   -1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199   -0.9903   -1.8929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0432   -0.4586   -2.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741    0.3506   -1.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    0.4402   -0.5506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9951    0.8280    0.7166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7005    2.1690    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3781    2.6620    1.7176 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0477    1.6658    2.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8939    2.2917    3.1051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2695    3.2311    4.2349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2481    2.6505    5.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1426    3.6674    5.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710    3.1132    5.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3863    1.9644    4.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5448    1.5467    4.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    1.3167    3.3144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1972    0.0557    4.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136    0.3805    5.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156    0.9190    1.9287 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8503   -0.3767    2.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5324   -0.7718    0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5180   -0.9185   -0.4539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4262   -2.1162   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125   -1.3310   -4.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553   -0.3612   -7.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1782    0.1316   -5.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530    0.6012   -6.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180   -3.4595   -7.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930   -3.3242   -8.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102   -1.9031   -8.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718   -1.9517   -4.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861   -3.0939   -2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277   -3.2640   -0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391   -3.7199   -2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594   -2.1071   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314   -0.2500   -1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109   -1.2732   -3.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501    0.1702   -3.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332   -0.1647   -1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1814    1.3380   -2.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464    1.2263   -0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550    0.0667    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    2.9279    0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4479    2.0752   -0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912    3.6016    1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230    4.1358    3.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9235    1.7448    5.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440    4.4839    5.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8717    3.4578    5.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650   -0.5455    3.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535   -0.5692    4.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1306   -0.4693    5.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837    1.7359    1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355   -1.2207    2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371   -0.2685    2.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803   -1.7033    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2832   -0.0118    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451   -3.0396   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -1.9860    0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1205   -2.2907   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795   -1.5865   -3.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234   -0.2997   -3.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  1  0
 16 15  1  0
  9  8  1  0
  8  7  1  0
 29 15  1  0
 20 19  1  0
 26 24  1  0
 26 19  1  0
  8 34  1  0
  7  5  1  0
  5  3  1  0
  3  2  2  0
  2 34  1  0
 29 30  1  0
  5  6  2  0
 15 14  1  0
  2  1  1  0
 32 31  1  0
  3  4  1  0
 31 30  1  0
 24 25  2  0
 32 14  1  0
 20 21  1  0
 23 22  2  0
 19 18  1  1
 17 18  1  0
 23 24  1  0
 15 52  1  1
 22 20  1  0
 32 33  1  1
 26 29  1  0
  8 41  1  6
 19 17  1  0
  9 10  1  0
 14 13  1  0
 11 46  1  1
 13 12  1  0
 14 51  1  6
 12 11  1  0
 29 63  1  6
 11 32  1  0
 26 27  1  1
 17 16  1  0
 27 28  1  0
 23 59  1  0
 22 58  1  0
 20 56  1  6
 17 55  1  1
 16 53  1  0
 16 54  1  0
 31 66  1  0
 31 67  1  0
 30 64  1  0
 30 65  1  0
 13 49  1  0
 13 50  1  0
 12 47  1  0
 12 48  1  0
  9 42  1  6
 34 71  1  0
 34 72  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  4 39  1  0
  4 40  1  0
 21 57  1  0
 33 68  1  0
 33 69  1  0
 33 70  1  0
 10 43  1  0
 10 44  1  0
 10 45  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₈H₃₈O₆

Average Mass

470.6060 Da

Monoisotopic Mass

470.26684 Da

IUPAC Name

(1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-6-hydroxy-2-(hydroxymethyl)-16-methyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-3-one

Traditional Name

(1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-(hydroxymethyl)-16-methyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-3-one

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]12C(=O)C([H])=C([H])[C@]([H])(O[H])[C@]11O[C@]1([H])C([H])([H])[C@@]1([H])[C@]3([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])[C@]4([H])OC(=O)C(=C(C([H])([H])[H])C4([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]21[H]

InChI Identifier

InChI=1S/C28H38O6/c1-14-11-21(33-25(32)15(14)2)16(3)18-5-6-19-17-12-24-28(34-24)23(31)8-7-22(30)27(28,13-29)20(17)9-10-26(18,19)4/h7-8,16-21,23-24,29,31H,5-6,9-13H2,1-4H3/t16-,17-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1

InChI Key

OZBFGYQTKGOIKC-NSYRIIBJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Physalis longifolia	JEOL database	Zhang, H., et al, J. Nat. Prod. 74, 2532 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolides and derivatives

Alternative Parents

Substituents

Withanolide-skeleton
5,6-epoxysteroid
Dihydropyranone
Oxepane
Cyclohexenone
Pyran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

secondary alcohol (CHEBI:69107 )
epoxide (CHEBI:69107 )
enone (CHEBI:69107 )
primary alcohol (CHEBI:69107 )
delta-lactone (CHEBI:69107 )
4-hydroxy steroid (CHEBI:69107 )
ergostanoid (CHEBI:69107 )
withanolide (CHEBI:69107 )

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	2.09	ALOGPS
logP	3.58	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.41	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.36 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	127.19 m³·mol⁻¹	ChemAxon
Polarizability	52.75 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

28489659

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

69107

Good Scents ID

Not Available

References

General References

Zhang, H., et al. (2011). Zhang, H., et al, J. Nat. Prod. 74, 2532 (2011). J. Nat. Prod..

Showing NP-Card for withalongolide B (NP0036390)

MOL for NP0036390 (withalongolide B)

3D MOL for NP0036390 (withalongolide B)

3D SDF for NP0036390 (withalongolide B)

3D-SDF for NP0036390 (withalongolide B)

PDB for NP0036390 (withalongolide B)

3D PDB for NP0036390 (withalongolide B)

SMILES for NP0036390 (withalongolide B)

INCHI for NP0036390 (withalongolide B)

Structure for NP0036390 (withalongolide B)

3D Structure for NP0036390 (withalongolide B)