NP-MRD: Showing NP-Card for (4as,6as,6br,8as,9r,10s,12ar,12br,14bs)-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-10-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid (NP0203994)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 23:35:05 UTC

Updated at

2022-09-04 23:35:05 UTC

NP-MRD ID

NP0203994

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4as,6as,6br,8as,9r,10s,12ar,12br,14bs)-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-10-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

Description

(4AS,6aS,6bR,8aS,9R,10S,12aR,12bR,14bS)-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid belongs to the class of organic compounds known as steroids and steroid derivatives. Steroids and steroid derivatives are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred. (4as,6as,6br,8as,9r,10s,12ar,12br,14bs)-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-10-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid is found in Akebia quinata. Based on a literature review very few articles have been published on (4aS,6aS,6bR,8aS,9R,10S,12aR,12bR,14bS)-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052201352D          

 42 47  0  0  1  0            999 V2000
   -0.1105   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -2.3941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9645   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.1086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7895   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -6.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6882   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  6  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  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 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  1  0  0  0
 21 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  1  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
 17 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 16 39  1  0  0  0  0
 11 39  1  0  0  0  0
 39 40  1  6  0  0  0
 41 13  1  1  0  0  0
  5 41  1  0  0  0  0
 41 42  1  0  0  0  0
  2 42  1  0  0  0  0
M  END

     RDKit          3D

 94 99  0  0  0  0  0  0  0  0999 V2000
    7.7659    1.2951   -2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0517    0.5290   -1.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7290   -0.2490   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8321   -1.4292   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4898   -0.9405    0.4802 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6847   -0.8572    1.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201    0.1681    2.6372 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0810   -2.0157    2.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5171   -2.0463    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -1.6698    0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810   -0.5717   -0.0438 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2390   -1.2092   -1.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683    0.5270   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457    1.7579   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347    2.2211   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7515    1.0431   -0.2577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6579    1.4825    0.0699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6350    2.9353    0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4512    1.4432   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9132    1.5326   -1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4513    0.4990   -0.1019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8214    0.4884   -0.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2780   -0.6951   -0.6733 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8563   -0.2917   -1.8964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9139   -1.0743   -2.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0705   -0.9380   -1.3199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8598    0.1790   -1.6355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6145   -0.7716    0.0939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4876    0.5727    0.4737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2387   -1.4086    0.1961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3425   -2.7514   -0.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833    0.7222    1.2162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1186    2.1244    1.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3713   -0.2043    2.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2773   -1.5497    2.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067    0.5525    1.0729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9924   -0.8233    0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571   -1.1416    0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453    0.0162    0.6294 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8302    0.5809    1.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0409    0.3116   -0.1595 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5764    0.3791   -1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8288    1.3628   -2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    1.8619   -3.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7866    0.3558    0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6903   -0.6359   -0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3076   -2.1206    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5863   -1.9604   -1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1906   -2.9036    2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5049   -2.1884   -0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390   -3.0206    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906   -2.5765    0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4315   -1.2405    1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301   -1.3170   -1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353   -0.7104   -2.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750   -2.2886   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770    2.5804   -0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6435    2.8604    0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252    2.7480   -1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116    0.6564   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    3.4488   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951    3.1564    1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126    3.4659    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1711    0.6031   -1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092    2.3567   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3656    2.4998   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3387    1.1852   -2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992   -0.4890   -0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4471   -1.3887   -0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5923   -2.1062   -2.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2482   -0.6543   -3.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6984   -1.8401   -1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4773    0.6185   -2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2670   -1.3293    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4244    1.1105   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8877   -1.4533    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6243   -3.3334    0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544    2.7357    1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157    2.0181    2.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2891    2.5737    2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4804    0.0190    2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9922    0.0684    3.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9437   -2.0967    2.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466    0.6571    2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553   -1.6589    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942   -0.8665   -0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -2.0671    0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704   -1.4128    2.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6403   -0.1537    2.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764    1.5357    2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283    0.7331    1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    1.1721    0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962   -0.5305   -2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1618    1.2366   -2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 32 21  1  0
 21 20  1  0
 20 19  1  0
 19 17  1  0
 17 18  1  1
 17 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  1
 39 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  2  0
 13 41  1  0
 41 42  1  0
 42  2  1  0
  2  1  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
  5  6  1  1
  6  8  1  0
  6  7  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 36 32  1  0
 11 39  1  0
 30 23  1  0
 16 17  1  0
 11 13  1  0
  5 41  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
 21 68  1  6
 20 66  1  0
 20 67  1  0
 19 64  1  0
 19 65  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 36 84  1  1
 37 85  1  0
 37 86  1  0
 38 87  1  0
 38 88  1  0
 40 89  1  0
 40 90  1  0
 40 91  1  0
 16 60  1  6
 15 58  1  0
 15 59  1  0
 14 57  1  0
 41 92  1  1
 42 93  1  0
 42 94  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 12 54  1  0
 12 55  1  0
 12 56  1  0
  8 49  1  0
 23 69  1  6
 25 70  1  0
 25 71  1  0
 26 72  1  1
 27 73  1  0
 28 74  1  1
 29 75  1  0
 30 76  1  1
 31 77  1  0
M  END


  Mrv1652309052201352D          

 42 47  0  0  1  0            999 V2000
   -0.1105   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -2.3941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9645   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.1086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7895   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -6.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6882   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  6  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  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 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  1  0  0  0
 21 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  1  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
 17 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 16 39  1  0  0  0  0
 11 39  1  0  0  0  0
 39 40  1  6  0  0  0
 41 13  1  1  0  0  0
  5 41  1  0  0  0  0
 41 42  1  0  0  0  0
  2 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0203994

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]1(CO)[C@H](CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(=C)CC[C@@]3(CC[C@@]12C)C(O)=O)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H52O8/c1-19-8-13-34(29(39)40)15-14-32(4)20(21(34)16-19)6-7-24-30(2)11-10-25(42-28-27(38)26(37)22(36)17-41-28)31(3,18-35)23(30)9-12-33(24,32)5/h6,21-28,35-38H,1,7-18H2,2-5H3,(H,39,40)/t21-,22-,23-,24+,25-,26-,27+,28-,30-,31-,32+,33+,34-/m0/s1

> <INCHI_KEY>
HSJBIEXPKJNURK-ZKQIFPOISA-N

> <FORMULA>
C34H52O8

> <MOLECULAR_WEIGHT>
588.782

> <EXACT_MASS>
588.366218634

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
65.4191988255089

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,6aS,6bR,8aS,9R,10S,12aR,12bR,14bS)-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <JCHEM_LOGP>
3.5258686420000007

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.24554884005798

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6910087984715645

> <JCHEM_PKA_STRONGEST_BASIC>
-2.785723758010718

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
157.15240000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,6aS,6bR,8aS,9R,10S,12aR,12bR,14bS)-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.206  -5.803   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      14.424  -7.136   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.654  -5.803   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.424  -4.469   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.964  -4.469   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      16.734  -3.135   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      16.734  -5.803   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      18.274  -5.803   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      15.964  -7.136   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      16.734  -8.470   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.058 -11.847   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.885 -11.335   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   42                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9   41                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   39                                             
CONECT   12   11                                                            
CONECT   13   11   14   41                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   39                                                  
CONECT   17   16   18   19   36                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   32                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   23   31                                                  
CONECT   31   30                                                            
CONECT   32   21   33   34   36                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36   32   17   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   16   11   40                                             
CONECT   40   39                                                            
CONECT   41   13    5   42                                                  
CONECT   42   41    2                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

View in JSmol

Synonyms

Value	Source
(4AS,6as,6BR,8as,9R,10S,12ar,12BR,14BS)-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator

Chemical Formula

C₃₄H₅₂O₈

Average Mass

588.7820 Da

Monoisotopic Mass

588.36622 Da

IUPAC Name

(4aS,6aS,6bR,8aS,9R,10S,12aR,12bR,14bS)-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

(4aS,6aS,6bR,8aS,9R,10S,12aR,12bR,14bS)-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@@]1(CO)[C@H](CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(=C)CC[C@@]3(CC[C@@]12C)C(O)=O)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C34H52O8/c1-19-8-13-34(29(39)40)15-14-32(4)20(21(34)16-19)6-7-24-30(2)11-10-25(42-28-27(38)26(37)22(36)17-41-28)31(3,18-35)23(30)9-12-33(24,32)5/h6,21-28,35-38H,1,7-18H2,2-5H3,(H,39,40)/t21-,22-,23-,24+,25-,26-,27+,28-,30-,31-,32+,33+,34-/m0/s1

InChI Key

HSJBIEXPKJNURK-ZKQIFPOISA-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
Akebia quinata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroids and steroid derivatives. Steroids and steroid derivatives are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Not Available

Direct Parent

Steroids and steroid derivatives

Alternative Parents

Substituents

Steroid
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Polyol
Organoheterocyclic compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Primary alcohol
Organic oxygen compound
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	3.53	ChemAxon
pKa (Strongest Acidic)	4.69	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	157.15 m³·mol⁻¹	ChemAxon
Polarizability	65.42 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

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

162963412

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4as,6as,6br,8as,9r,10s,12ar,12br,14bs)-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-10-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid (NP0203994)

MOL for NP0203994 ((4as,6as,6br,8as,9r,10s,12ar,12br,14bs)-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-10-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D MOL for NP0203994 ((4as,6as,6br,8as,9r,10s,12ar,12br,14bs)-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-10-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D SDF for NP0203994 ((4as,6as,6br,8as,9r,10s,12ar,12br,14bs)-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-10-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D-SDF for NP0203994 ((4as,6as,6br,8as,9r,10s,12ar,12br,14bs)-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-10-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

PDB for NP0203994 ((4as,6as,6br,8as,9r,10s,12ar,12br,14bs)-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-10-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D PDB for NP0203994 ((4as,6as,6br,8as,9r,10s,12ar,12br,14bs)-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-10-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

SMILES for NP0203994 ((4as,6as,6br,8as,9r,10s,12ar,12br,14bs)-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-10-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

INCHI for NP0203994 ((4as,6as,6br,8as,9r,10s,12ar,12br,14bs)-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-10-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

Structure for NP0203994 ((4as,6as,6br,8as,9r,10s,12ar,12br,14bs)-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-10-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D Structure for NP0203994 ((4as,6as,6br,8as,9r,10s,12ar,12br,14bs)-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-10-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)