Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:21:37 UTC

Update Date

2022-03-07 02:56:44 UTC

HMDB ID

HMDB0040777

Secondary Accession Numbers

HMDB40777

Metabolite Identification

Common Name

3beta-12,21-Baccharadien-3-ol

Description

3beta-12,21-Baccharadien-3-ol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on 3beta-12,21-Baccharadien-3-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061312072D          

 31 34  0  0  0  0            999 V2000
    6.9536    2.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8583    2.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586   -1.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2980   -1.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378    1.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158    0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -0.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7987    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    1.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126    1.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5984    1.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6002   -1.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441   -0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2689    1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8300    0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144   -0.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    0.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415    1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1411    2.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273    1.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146   -0.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990    0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435   -0.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287   -1.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563    1.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152   -0.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279    0.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138   -0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577   -1.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 15  9  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 19 18  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 10  2  0  0  0  0
 22 11  2  0  0  0  0
 22 20  1  0  0  0  0
 23 13  1  0  0  0  0
 24 12  1  0  0  0  0
 25 14  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27  5  1  0  0  0  0
 27 15  1  0  0  0  0
 27 18  1  0  0  0  0
 27 20  1  0  0  0  0
 28  6  1  0  0  0  0
 28 16  1  0  0  0  0
 28 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29  7  1  0  0  0  0
 29 19  1  0  0  0  0
 29 22  1  0  0  0  0
 30  8  1  0  0  0  0
 30 17  1  0  0  0  0
 30 24  1  0  0  0  0
 30 29  1  0  0  0  0
 31 25  1  0  0  0  0
M  END

HMDB0040777
     RDKit          3D
3beta-12,21-Baccharadien-3-ol
 81 84  0  0  0  0  0  0  0  0999 V2000
    9.1493    0.4579   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7990    0.2396    0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7549   -0.5085    1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6996    0.7067   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3461    0.5234    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312   -0.2420   -0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091   -0.4787   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264   -1.2796    1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275   -1.3458   -1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353   -1.4149   -0.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098   -0.0149   -1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471    0.5067   -2.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406    0.7836   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488    1.5038    0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987    1.6114    0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802    1.0688   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3098    0.9279   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6498    2.2010    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2659    0.9903   -1.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7037    0.9408   -0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0138   -0.2157   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2488   -0.0071    0.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0147   -0.5091    1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1565   -2.0098    1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3787    0.1998    2.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824   -0.3005    0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688   -1.4867   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5526   -1.3755   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -0.1176   -1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -0.3879   -2.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    0.8089    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542    1.4895   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3556   -0.2947   -0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9498    0.4179    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655   -0.0660    2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5255   -1.5712    1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7671   -0.4964    2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7998    1.2414   -1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3467   -0.0021    1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9072    1.5302    0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575    0.2656   -1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9918   -1.2443   -0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902   -0.5951    2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928   -1.7801    1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0724   -2.0046    1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458   -1.1489   -2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -2.3993   -0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5537   -2.1010   -1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -1.7835    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105    1.2581   -2.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587   -0.3141   -3.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074    1.0260   -2.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356    2.1070    1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438    2.7148    0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5477    1.0891    1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056    1.8882   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7198    2.3572    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892    3.0509    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166    2.2257    1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1155    1.9698   -1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1265    0.2121   -2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1411    1.9093   -0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2876    0.7526   -1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1546   -1.1380   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8949    0.4559    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4467   -2.3340    2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1760   -2.0807    1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2156   -2.6169    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4671    0.5620    2.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8762   -0.4815    3.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1327    1.0089    2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164   -0.3059    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6079   -1.6809   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879   -2.4242    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2921   -2.2714   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250   -1.3862    0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3476   -1.2659   -2.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -0.7839   -3.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    0.5049   -3.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760    1.6787   -0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926    1.0787    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 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
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 13 31  1  0
 31  7  1  0
 29 11  1  0
 29 16  1  0
 26 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 31 81  1  0
M  END


  Mrv0541 05061312072D          

 31 34  0  0  0  0            999 V2000
    6.9536    2.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8583    2.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586   -1.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2980   -1.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378    1.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158    0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -0.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7987    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    1.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126    1.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5984    1.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6002   -1.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441   -0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2689    1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8300    0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144   -0.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    0.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415    1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1411    2.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273    1.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146   -0.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990    0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435   -0.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287   -1.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563    1.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152   -0.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279    0.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138   -0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577   -1.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 15  9  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 19 18  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 10  2  0  0  0  0
 22 11  2  0  0  0  0
 22 20  1  0  0  0  0
 23 13  1  0  0  0  0
 24 12  1  0  0  0  0
 25 14  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27  5  1  0  0  0  0
 27 15  1  0  0  0  0
 27 18  1  0  0  0  0
 27 20  1  0  0  0  0
 28  6  1  0  0  0  0
 28 16  1  0  0  0  0
 28 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29  7  1  0  0  0  0
 29 19  1  0  0  0  0
 29 22  1  0  0  0  0
 30  8  1  0  0  0  0
 30 17  1  0  0  0  0
 30 24  1  0  0  0  0
 30 29  1  0  0  0  0
 31 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040777

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC1(C)CCC2(C)C(C1)=CCC1C3(C)CCC(O)C(C)(C)C3CCC21C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-21(2)10-9-15-27(5)18-19-29(7)22(20-27)11-12-24-28(6)16-14-25(31)26(3,4)23(28)13-17-30(24,29)8/h10-11,23-25,31H,9,12-20H2,1-8H3

> <INCHI_KEY>
PLCSXUZKJJNYDO-UHFFFAOYSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
54.982844763978775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,4a,8,10a,10b-hexamethyl-8-(4-methylpent-3-en-1-yl)-1,2,3,4,4a,4b,5,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol

> <ALOGPS_LOGP>
8.37

> <JCHEM_LOGP>
7.763358369333333

> <ALOGPS_LOGS>
-6.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489433291560097

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218782716127

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
134.73779999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,4a,8,10a,10b-hexamethyl-8-(4-methylpent-3-en-1-yl)-3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysen-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0040777
     RDKit          3D
3beta-12,21-Baccharadien-3-ol
 81 84  0  0  0  0  0  0  0  0999 V2000
    9.1493    0.4579   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7990    0.2396    0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7549   -0.5085    1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6996    0.7067   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3461    0.5234    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312   -0.2420   -0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091   -0.4787   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264   -1.2796    1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275   -1.3458   -1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353   -1.4149   -0.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098   -0.0149   -1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471    0.5067   -2.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406    0.7836   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488    1.5038    0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987    1.6114    0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802    1.0688   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3098    0.9279   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6498    2.2010    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2659    0.9903   -1.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7037    0.9408   -0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0138   -0.2157   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2488   -0.0071    0.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0147   -0.5091    1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1565   -2.0098    1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3787    0.1998    2.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824   -0.3005    0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688   -1.4867   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5526   -1.3755   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -0.1176   -1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -0.3879   -2.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    0.8089    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542    1.4895   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3556   -0.2947   -0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9498    0.4179    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655   -0.0660    2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5255   -1.5712    1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7671   -0.4964    2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7998    1.2414   -1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3467   -0.0021    1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9072    1.5302    0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575    0.2656   -1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9918   -1.2443   -0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902   -0.5951    2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928   -1.7801    1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0724   -2.0046    1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458   -1.1489   -2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -2.3993   -0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5537   -2.1010   -1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -1.7835    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105    1.2581   -2.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587   -0.3141   -3.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074    1.0260   -2.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356    2.1070    1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438    2.7148    0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5477    1.0891    1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056    1.8882   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7198    2.3572    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892    3.0509    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166    2.2257    1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1155    1.9698   -1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1265    0.2121   -2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1411    1.9093   -0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2876    0.7526   -1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1546   -1.1380   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8949    0.4559    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4467   -2.3340    2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1760   -2.0807    1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2156   -2.6169    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4671    0.5620    2.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8762   -0.4815    3.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1327    1.0089    2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164   -0.3059    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6079   -1.6809   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879   -2.4242    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2921   -2.2714   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250   -1.3862    0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3476   -1.2659   -2.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -0.7839   -3.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    0.5049   -3.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760    1.6787   -0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926    1.0787    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 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
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 13 31  1  0
 31  7  1  0
 29 11  1  0
 29 16  1  0
 26 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 31 81  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      12.980   3.752   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.935   5.465   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.536  -3.617   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.556  -3.615   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.977   3.637   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.216   1.415   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.787  -0.892   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.475   1.440   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.958   3.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.474   2.838   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.450   2.957   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.117   2.186   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.120  -2.434   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.882  -0.127   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.969   1.923   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.549   0.644   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.454  -1.663   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.453   0.650   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.120  -0.122   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.117   2.959   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.463   4.018   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.784   2.188   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.214  -1.665   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.118   0.646   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.881  -1.667   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.547  -2.436   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.452   2.190   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.215  -0.125   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.785   0.648   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.452  -0.123   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.214  -2.438   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8   30                                                            
CONECT    9   10   15                                                       
CONECT   10    9   21                                                       
CONECT   11   12   22                                                       
CONECT   12   11   24                                                       
CONECT   13   17   23                                                       
CONECT   14   16   25                                                       
CONECT   15    9   27                                                       
CONECT   16   14   28                                                       
CONECT   17   13   30                                                       
CONECT   18   19   27                                                       
CONECT   19   18   29                                                       
CONECT   20   22   27                                                       
CONECT   21    1    2   10                                                  
CONECT   22   11   20   29                                                  
CONECT   23   13   26   28                                                  
CONECT   24   12   28   30                                                  
CONECT   25   14   26   31                                                  
CONECT   26    3    4   23   25                                             
CONECT   27    5   15   18   20                                             
CONECT   28    6   16   23   24                                             
CONECT   29    7   19   22   30                                             
CONECT   30    8   17   24   29                                             
CONECT   31   25                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0040777
HETATM    1  C1  UNL     1       9.149   0.458  -0.197  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.799   0.240   0.426  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.755  -0.509   1.705  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.700   0.707  -0.161  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.346   0.523   0.403  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.531  -0.242  -0.616  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.109  -0.479  -0.114  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.226  -1.280   1.167  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.427  -1.346  -1.133  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.935  -1.415  -0.930  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.310  -0.015  -1.083  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.847   0.507  -2.395  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.941   0.784  -0.024  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.249   1.504   0.789  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.199   1.611   0.758  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.880   1.069  -0.472  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.310   0.928  -0.121  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.650   2.201   0.681  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.266   0.990  -1.288  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.704   0.941  -0.892  1.00  0.00           C  
HETATM   21  C21 UNL     1      -6.014  -0.216  -0.003  1.00  0.00           C  
HETATM   22  O1  UNL     1      -7.249  -0.007   0.608  1.00  0.00           O  
HETATM   23  C22 UNL     1      -5.015  -0.509   1.057  1.00  0.00           C  
HETATM   24  C23 UNL     1      -5.157  -2.010   1.377  1.00  0.00           C  
HETATM   25  C24 UNL     1      -5.379   0.200   2.369  1.00  0.00           C  
HETATM   26  C25 UNL     1      -3.582  -0.301   0.683  1.00  0.00           C  
HETATM   27  C26 UNL     1      -3.069  -1.487  -0.084  1.00  0.00           C  
HETATM   28  C27 UNL     1      -1.553  -1.375  -0.271  1.00  0.00           C  
HETATM   29  C28 UNL     1      -1.187  -0.118  -1.046  1.00  0.00           C  
HETATM   30  C29 UNL     1      -1.650  -0.388  -2.474  1.00  0.00           C  
HETATM   31  C30 UNL     1       2.420   0.809   0.159  1.00  0.00           C  
HETATM   32  H1  UNL     1       9.154   1.490  -0.621  1.00  0.00           H  
HETATM   33  H2  UNL     1       9.356  -0.295  -0.979  1.00  0.00           H  
HETATM   34  H3  UNL     1       9.950   0.418   0.545  1.00  0.00           H  
HETATM   35  H4  UNL     1       7.065  -0.066   2.451  1.00  0.00           H  
HETATM   36  H5  UNL     1       7.525  -1.571   1.480  1.00  0.00           H  
HETATM   37  H6  UNL     1       8.767  -0.496   2.153  1.00  0.00           H  
HETATM   38  H7  UNL     1       6.800   1.241  -1.088  1.00  0.00           H  
HETATM   39  H8  UNL     1       5.347  -0.002   1.375  1.00  0.00           H  
HETATM   40  H9  UNL     1       4.907   1.530   0.603  1.00  0.00           H  
HETATM   41  H10 UNL     1       4.457   0.266  -1.576  1.00  0.00           H  
HETATM   42  H11 UNL     1       4.992  -1.244  -0.733  1.00  0.00           H  
HETATM   43  H12 UNL     1       3.490  -0.595   2.004  1.00  0.00           H  
HETATM   44  H13 UNL     1       2.293  -1.780   1.454  1.00  0.00           H  
HETATM   45  H14 UNL     1       4.072  -2.005   1.102  1.00  0.00           H  
HETATM   46  H15 UNL     1       2.746  -1.149  -2.166  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.792  -2.399  -0.930  1.00  0.00           H  
HETATM   48  H17 UNL     1       0.554  -2.101  -1.705  1.00  0.00           H  
HETATM   49  H18 UNL     1       0.769  -1.784   0.098  1.00  0.00           H  
HETATM   50  H19 UNL     1       0.210   1.258  -2.868  1.00  0.00           H  
HETATM   51  H20 UNL     1       1.159  -0.314  -3.103  1.00  0.00           H  
HETATM   52  H21 UNL     1       1.807   1.026  -2.194  1.00  0.00           H  
HETATM   53  H22 UNL     1       0.736   2.107   1.591  1.00  0.00           H  
HETATM   54  H23 UNL     1      -1.444   2.715   0.814  1.00  0.00           H  
HETATM   55  H24 UNL     1      -1.548   1.089   1.699  1.00  0.00           H  
HETATM   56  H25 UNL     1      -1.806   1.888  -1.248  1.00  0.00           H  
HETATM   57  H26 UNL     1      -4.720   2.357   0.796  1.00  0.00           H  
HETATM   58  H27 UNL     1      -3.289   3.051   0.031  1.00  0.00           H  
HETATM   59  H28 UNL     1      -3.217   2.226   1.672  1.00  0.00           H  
HETATM   60  H29 UNL     1      -4.116   1.970  -1.831  1.00  0.00           H  
HETATM   61  H30 UNL     1      -4.127   0.212  -2.033  1.00  0.00           H  
HETATM   62  H31 UNL     1      -6.141   1.909  -0.558  1.00  0.00           H  
HETATM   63  H32 UNL     1      -6.288   0.753  -1.850  1.00  0.00           H  
HETATM   64  H33 UNL     1      -6.155  -1.138  -0.641  1.00  0.00           H  
HETATM   65  H34 UNL     1      -7.895   0.456   0.019  1.00  0.00           H  
HETATM   66  H35 UNL     1      -4.447  -2.334   2.138  1.00  0.00           H  
HETATM   67  H36 UNL     1      -6.176  -2.081   1.862  1.00  0.00           H  
HETATM   68  H37 UNL     1      -5.216  -2.617   0.475  1.00  0.00           H  
HETATM   69  H38 UNL     1      -4.467   0.562   2.861  1.00  0.00           H  
HETATM   70  H39 UNL     1      -5.876  -0.481   3.092  1.00  0.00           H  
HETATM   71  H40 UNL     1      -6.133   1.009   2.182  1.00  0.00           H  
HETATM   72  H41 UNL     1      -3.016  -0.306   1.658  1.00  0.00           H  
HETATM   73  H42 UNL     1      -3.608  -1.681  -1.006  1.00  0.00           H  
HETATM   74  H43 UNL     1      -3.188  -2.424   0.538  1.00  0.00           H  
HETATM   75  H44 UNL     1      -1.292  -2.271  -0.877  1.00  0.00           H  
HETATM   76  H45 UNL     1      -1.125  -1.386   0.741  1.00  0.00           H  
HETATM   77  H46 UNL     1      -2.348  -1.266  -2.543  1.00  0.00           H  
HETATM   78  H47 UNL     1      -0.794  -0.784  -3.102  1.00  0.00           H  
HETATM   79  H48 UNL     1      -1.973   0.505  -3.002  1.00  0.00           H  
HETATM   80  H49 UNL     1       2.876   1.679  -0.405  1.00  0.00           H  
HETATM   81  H50 UNL     1       2.693   1.079   1.227  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4    4
CONECT    3   35   36   37
CONECT    4    5   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8    9   31
CONECT    8   43   44   45
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12   13   29
CONECT   12   50   51   52
CONECT   13   14   14   31
CONECT   14   15   53
CONECT   15   16   54   55
CONECT   16   17   29   56
CONECT   17   18   19   26
CONECT   18   57   58   59
CONECT   19   20   60   61
CONECT   20   21   62   63
CONECT   21   22   23   64
CONECT   22   65
CONECT   23   24   25   26
CONECT   24   66   67   68
CONECT   25   69   70   71
CONECT   26   27   72
CONECT   27   28   73   74
CONECT   28   29   75   76
CONECT   29   30
CONECT   30   77   78   79
CONECT   31   80   81
END

HMDB0040777
     RDKit          3D
3beta-12,21-Baccharadien-3-ol
 81 84  0  0  0  0  0  0  0  0999 V2000
    9.1493    0.4579   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7990    0.2396    0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7549   -0.5085    1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6996    0.7067   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3461    0.5234    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312   -0.2420   -0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091   -0.4787   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264   -1.2796    1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275   -1.3458   -1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353   -1.4149   -0.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098   -0.0149   -1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471    0.5067   -2.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406    0.7836   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488    1.5038    0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987    1.6114    0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802    1.0688   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3098    0.9279   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6498    2.2010    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2659    0.9903   -1.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7037    0.9408   -0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0138   -0.2157   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2488   -0.0071    0.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0147   -0.5091    1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1565   -2.0098    1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3787    0.1998    2.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824   -0.3005    0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688   -1.4867   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5526   -1.3755   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -0.1176   -1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -0.3879   -2.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    0.8089    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542    1.4895   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3556   -0.2947   -0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9498    0.4179    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655   -0.0660    2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5255   -1.5712    1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7671   -0.4964    2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7998    1.2414   -1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3467   -0.0021    1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9072    1.5302    0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575    0.2656   -1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9918   -1.2443   -0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902   -0.5951    2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928   -1.7801    1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0724   -2.0046    1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458   -1.1489   -2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -2.3993   -0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5537   -2.1010   -1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -1.7835    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105    1.2581   -2.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587   -0.3141   -3.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074    1.0260   -2.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356    2.1070    1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438    2.7148    0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5477    1.0891    1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056    1.8882   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7198    2.3572    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892    3.0509    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166    2.2257    1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1155    1.9698   -1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1265    0.2121   -2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1411    1.9093   -0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2876    0.7526   -1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1546   -1.1380   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8949    0.4559    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4467   -2.3340    2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1760   -2.0807    1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2156   -2.6169    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4671    0.5620    2.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8762   -0.4815    3.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1327    1.0089    2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164   -0.3059    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6079   -1.6809   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879   -2.4242    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2921   -2.2714   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250   -1.3862    0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3476   -1.2659   -2.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -0.7839   -3.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    0.5049   -3.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760    1.6787   -0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926    1.0787    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 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
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 13 31  1  0
 31  7  1  0
 29 11  1  0
 29 16  1  0
 26 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 31 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3b-12,21-Baccharadien-3-ol	Generator
3Β-12,21-baccharadien-3-ol	Generator

Chemical Formula

C₃₀H₅₀O

Average Molecular Weight

426.7174

Monoisotopic Molecular Weight

426.386166222

IUPAC Name

1,1,4a,8,10a,10b-hexamethyl-8-(4-methylpent-3-en-1-yl)-1,2,3,4,4a,4b,5,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol

Traditional Name

1,1,4a,8,10a,10b-hexamethyl-8-(4-methylpent-3-en-1-yl)-3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysen-2-ol

CAS Registry Number

160598-94-7

SMILES

CC(C)=CCCC1(C)CCC2(C)C(C1)=CCC1C3(C)CCC(O)C(C)(C)C3CCC21C

InChI Identifier

InChI=1S/C30H50O/c1-21(2)10-9-15-27(5)18-19-29(7)22(20-27)11-12-24-28(6)16-14-25(31)26(3,4)23(28)13-17-30(24,29)8/h10-11,23-25,31H,9,12-20H2,1-8H3

InChI Key

PLCSXUZKJJNYDO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040777)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040777)

Source

Endogenous

Endogenous (HMDB: HMDB0040777)

Plant

Fabaceae (HMDB: HMDB0040777)
Glycine max (HMDB: HMDB0040777)

Animal

Animal (HMDB: HMDB0040777)

Exogenous

Food

Food (HMDB: HMDB0040777)

Soy

Soy bean (FooDB: FOOD00085)

Pulse

Pulses (FooDB: FOOD00867)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040777)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040777)

Cellular process

Cell signaling (HMDB: HMDB0040777)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040777)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040777)

Nutrient

Nutrient (HMDB: HMDB0040777)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040777)

Emulsifier (HMDB: HMDB0040777)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	133 - 135 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00016 g/L	ALOGPS
logP	8.37	ALOGPS
logP	7.76	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	134.74 m³·mol⁻¹	ChemAxon
Polarizability	54.98 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	202.684	31661259
DarkChem	[M-H]-	195.502	31661259
DeepCCS	[M-2H]-	240.639	30932474
DeepCCS	[M+Na]+	215.867	30932474
AllCCS	[M+H]+	218.2	32859911
AllCCS	[M+H-H2O]+	216.3	32859911
AllCCS	[M+NH4]+	219.9	32859911
AllCCS	[M+Na]+	220.3	32859911
AllCCS	[M-H]-	215.9	32859911
AllCCS	[M+Na-2H]-	218.0	32859911
AllCCS	[M+HCOO]-	220.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3beta-12,21-Baccharadien-3-ol	CC(C)=CCCC1(C)CCC2(C)C(C1)=CCC1C3(C)CCC(O)C(C)(C)C3CCC21C	2838.1	Standard polar	33892256
3beta-12,21-Baccharadien-3-ol	CC(C)=CCCC1(C)CCC2(C)C(C1)=CCC1C3(C)CCC(O)C(C)(C)C3CCC21C	3349.7	Standard non polar	33892256
3beta-12,21-Baccharadien-3-ol	CC(C)=CCCC1(C)CCC2(C)C(C1)=CCC1C3(C)CCC(O)C(C)(C)C3CCC21C	3383.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3beta-12,21-Baccharadien-3-ol,1TMS,isomer #1	CC(C)=CCCC1(C)CCC2(C)C(=CCC3C4(C)CCC(O[Si](C)(C)C)C(C)(C)C4CCC32C)C1	3372.9	Semi standard non polar	33892256
3beta-12,21-Baccharadien-3-ol,1TBDMS,isomer #1	CC(C)=CCCC1(C)CCC2(C)C(=CCC3C4(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C4CCC32C)C1	3598.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3beta-12,21-Baccharadien-3-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dj-2019500000-53903744a07109015026	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3beta-12,21-Baccharadien-3-ol GC-MS (1 TMS) - 70eV, Positive	splash10-001i-3011900000-a6484d2c320738994655	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3beta-12,21-Baccharadien-3-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-12,21-Baccharadien-3-ol 10V, Positive-QTOF	splash10-0a6r-0003900000-98263bbe1ac627913655	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-12,21-Baccharadien-3-ol 20V, Positive-QTOF	splash10-0a70-5549500000-fd1b21b0d8d618da9028	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-12,21-Baccharadien-3-ol 40V, Positive-QTOF	splash10-0m0j-4569100000-06d7e37c23ea92bf9d33	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-12,21-Baccharadien-3-ol 10V, Negative-QTOF	splash10-004i-0000900000-06ca5c1bd09a85898226	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-12,21-Baccharadien-3-ol 20V, Negative-QTOF	splash10-004i-0000900000-e66fa3044f384098535d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-12,21-Baccharadien-3-ol 40V, Negative-QTOF	splash10-0a4l-1009400000-42dbd618918908f81a5a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-12,21-Baccharadien-3-ol 10V, Negative-QTOF	splash10-004i-0000900000-590c9e4adfdd12b64d93	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-12,21-Baccharadien-3-ol 20V, Negative-QTOF	splash10-004i-0000900000-590c9e4adfdd12b64d93	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-12,21-Baccharadien-3-ol 40V, Negative-QTOF	splash10-004i-0001900000-976ebdb211cd92648b2c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-12,21-Baccharadien-3-ol 10V, Positive-QTOF	splash10-004i-0019400000-a8016bb0a20a03119dc8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-12,21-Baccharadien-3-ol 20V, Positive-QTOF	splash10-0076-9737200000-5330a0eabf808fd05aef	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-12,21-Baccharadien-3-ol 40V, Positive-QTOF	splash10-0aor-9330000000-3c519fb37a5d85ca6957	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020593

KNApSAcK ID

Not Available

Chemspider ID

35015024

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752934

PDB ID

Not Available

ChEBI ID

175469

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 3beta-12,21-Baccharadien-3-ol (HMDB0040777)

MOL for HMDB0040777 (3beta-12,21-Baccharadien-3-ol)

3D MOL for HMDB0040777 (3beta-12,21-Baccharadien-3-ol)

3D SDF for HMDB0040777 (3beta-12,21-Baccharadien-3-ol)

3D-SDF for HMDB0040777 (3beta-12,21-Baccharadien-3-ol)

PDB for HMDB0040777 (3beta-12,21-Baccharadien-3-ol)

3D PDB for HMDB0040777 (3beta-12,21-Baccharadien-3-ol)

SMILES for HMDB0040777 (3beta-12,21-Baccharadien-3-ol)

INCHI for HMDB0040777 (3beta-12,21-Baccharadien-3-ol)

Structure for HMDB0040777 (3beta-12,21-Baccharadien-3-ol)

3D Structure for HMDB0040777 (3beta-12,21-Baccharadien-3-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra