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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:58:41 UTC

Update Date

2022-03-07 02:54:42 UTC

HMDB ID

HMDB0035930

Secondary Accession Numbers

HMDB35930

Metabolite Identification

Common Name

gamma-Taraxastane-3,20-diol

Description

gamma-Taraxastane-3,20-diol 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 gamma-Taraxastane-3,20-diol.

Structure

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


  Mrv0541 05061308482D          

 32 36  0  0  0  0            999 V2000
    3.7993    7.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717    2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 23  1  0  0  0  0
 32 30  1  0  0  0  0
M  END

HMDB0035930
     RDKit          3D
gamma-Taraxastane-3,20-diol
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M  END


  Mrv0541 05061308482D          

 32 36  0  0  0  0            999 V2000
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 26 24  1  0  0  0  0
 27  5  1  0  0  0  0
 27 13  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28  6  1  0  0  0  0
 28 17  1  0  0  0  0
 28 20  1  0  0  0  0
 29  7  1  0  0  0  0
 29 14  1  0  0  0  0
 29 22  1  0  0  0  0
 29 28  1  0  0  0  0
 30  8  1  0  0  0  0
 30 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 23  1  0  0  0  0
 32 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035930

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O2/c1-19-24-20-9-10-22-27(5)13-12-23(31)25(2,3)21(27)11-14-29(22,7)28(20,6)17-15-26(24,4)16-18-30(19,8)32/h19-24,31-32H,9-18H2,1-8H3

> <INCHI_KEY>
FDNWHCZIHBJRLP-UHFFFAOYSA-N

> <FORMULA>
C30H52O2

> <MOLECULAR_WEIGHT>
444.7327

> <EXACT_MASS>
444.396730908

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
55.21699485222761

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4a,6a,6b,9,9,12a-octamethyl-docosahydropicene-2,10-diol

> <ALOGPS_LOGP>
5.55

> <JCHEM_LOGP>
6.480485067

> <ALOGPS_LOGS>
-6.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.690535956302696

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.48943339017772

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4878875133192201

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
132.81289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.57e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4a,6a,6b,9,9,12a-octamethyl-hexadecahydropicene-2,10-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035930
     RDKit          3D
gamma-Taraxastane-3,20-diol
 84 88  0  0  0  0  0  0  0  0999 V2000
   -3.9807    2.2037   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331    0.7505    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0103   -0.1588   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563    0.3831    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699    1.4026   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2960    1.0419   -1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667    0.7338    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702    0.8637   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122    1.3132   -1.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    2.0779    0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6123    2.3397   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4147    1.1595    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7362    1.2830   -0.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8918   -0.1703   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5890   -0.5067   -1.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5008   -1.1713    0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4403   -0.3398   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9804   -1.3179    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5569   -1.6762    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837   -0.4708    0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9545   -0.2516    2.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861   -0.8073    0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203   -1.2198    2.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897   -2.0156   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8188   -1.8357   -1.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9719   -0.8753   -1.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8837   -0.1121   -2.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2618   -1.7141   -1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2540   -1.3309   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4289    0.1635   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5486    0.3667    0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8673    0.7220   -1.4279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1628    2.6165    0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0031    2.4940   -1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9052    2.6889    0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2479    0.7754    1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742   -1.0361    0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466    0.9247    1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343    1.7657   -1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369    2.3710    0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362    1.9674   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830    0.2594   -1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099    1.6095    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932    2.3957   -1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456    0.6876   -2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864    1.1250   -2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5949    2.9643    0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2926    1.9893    1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6869    2.6660   -1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9757    3.2042    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4974    1.1854    1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2577    1.8184    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4271   -1.2215   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799   -1.0070   -2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    0.4020   -1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5810   -0.8448    1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5592   -2.1846    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0830   -1.0891    1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397   -0.9462   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561   -2.2506    0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0745   -0.7956    1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -1.8250   -0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882   -2.5736    1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    0.1994    2.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505   -1.1303    2.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    0.5543    2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5621   -1.7314    2.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172   -2.0207    2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599   -0.4036    2.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973   -2.8031    0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835   -2.6267   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1860   -2.8625   -1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616   -1.6232   -2.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046    0.0115   -2.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883   -0.7813   -3.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269    0.8111   -2.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7134   -1.6765   -2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0256   -2.8072   -1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0735   -1.7773    0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2464   -1.7523   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2614   -0.4851    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0572    1.3473    0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1357    0.3689    1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6747    0.2222   -1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30  2  1  0
 26  3  1  0
 22  4  1  0
 20  7  1  0
 17  8  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 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
  7 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 15 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 21 64  1  0
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 21 66  1  0
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 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 27 74  1  0
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 27 76  1  0
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 28 78  1  0
 29 79  1  0
 29 80  1  0
 31 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  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       7.092  13.845   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.747   4.966   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.767   4.966   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.093   9.995   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.091   9.995   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.092   7.685   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.757   9.950   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.770  15.025   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.758  11.535   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.425  10.765   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.425   6.145   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.424   8.455   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.757   9.225   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.758   6.915   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.759   9.225   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.093  11.535   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.426   8.455   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.093  13.075   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.426  13.075   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.092  10.765   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.091   6.915   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.425   9.225   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.424   6.915   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.426  11.535   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.757   6.145   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.759  10.765   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.091   8.455   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.092   9.225   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.758   8.455   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.759  13.845   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.910   6.145   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      10.749  15.025   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   25                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8   30                                                            
CONECT    9   10   20                                                       
CONECT   10    9   22                                                       
CONECT   11   14   21                                                       
CONECT   12   13   23                                                       
CONECT   13   12   27                                                       
CONECT   14   11   29                                                       
CONECT   15   17   26                                                       
CONECT   16   18   26                                                       
CONECT   17   15   28                                                       
CONECT   18   16   30                                                       
CONECT   19    1   24   30                                                  
CONECT   20    9   24   28                                                  
CONECT   21   11   25   27                                                  
CONECT   22   10   27   29                                                  
CONECT   23   12   25   31                                                  
CONECT   24   19   20   26                                                  
CONECT   25    2    3   21   23                                             
CONECT   26    4   15   16   24                                             
CONECT   27    5   13   21   22                                             
CONECT   28    6   17   20   29                                             
CONECT   29    7   14   22   28                                             
CONECT   30    8   18   19   32                                             
CONECT   31   23                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

COMPND    HMDB0035930
HETATM    1  C1  UNL     1      -3.981   2.204  -0.065  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.133   0.750   0.255  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.010  -0.159  -0.046  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.656   0.383   0.421  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.070   1.403  -0.453  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.296   1.042  -1.027  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.167   0.734   0.201  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.570   0.864  -0.212  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.712   1.313  -1.691  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.215   2.078   0.487  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.612   2.340  -0.022  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.415   1.159   0.386  1.00  0.00           C  
HETATM   13  O1  UNL     1       6.736   1.283  -0.069  1.00  0.00           O  
HETATM   14  C13 UNL     1       4.892  -0.170  -0.032  1.00  0.00           C  
HETATM   15  C14 UNL     1       5.589  -0.507  -1.360  1.00  0.00           C  
HETATM   16  C15 UNL     1       5.501  -1.171   0.971  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.440  -0.340  -0.126  1.00  0.00           C  
HETATM   18  C17 UNL     1       2.980  -1.318   0.967  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.557  -1.676   0.548  1.00  0.00           C  
HETATM   20  C19 UNL     1       0.684  -0.471   0.898  1.00  0.00           C  
HETATM   21  C20 UNL     1       0.954  -0.252   2.399  1.00  0.00           C  
HETATM   22  C21 UNL     1      -0.786  -0.807   0.778  1.00  0.00           C  
HETATM   23  C22 UNL     1      -1.320  -1.220   2.179  1.00  0.00           C  
HETATM   24  C23 UNL     1      -1.090  -2.016  -0.060  1.00  0.00           C  
HETATM   25  C24 UNL     1      -1.819  -1.836  -1.327  1.00  0.00           C  
HETATM   26  C25 UNL     1      -2.972  -0.875  -1.339  1.00  0.00           C  
HETATM   27  C26 UNL     1      -2.884  -0.112  -2.594  1.00  0.00           C  
HETATM   28  C27 UNL     1      -4.262  -1.714  -1.414  1.00  0.00           C  
HETATM   29  C28 UNL     1      -5.254  -1.331  -0.374  1.00  0.00           C  
HETATM   30  C29 UNL     1      -5.429   0.164  -0.231  1.00  0.00           C  
HETATM   31  C30 UNL     1      -6.549   0.367   0.773  1.00  0.00           C  
HETATM   32  O2  UNL     1      -5.867   0.722  -1.428  1.00  0.00           O  
HETATM   33  H1  UNL     1      -3.163   2.616   0.552  1.00  0.00           H  
HETATM   34  H2  UNL     1      -4.003   2.494  -1.101  1.00  0.00           H  
HETATM   35  H3  UNL     1      -4.905   2.689   0.386  1.00  0.00           H  
HETATM   36  H4  UNL     1      -4.248   0.775   1.390  1.00  0.00           H  
HETATM   37  H5  UNL     1      -3.174  -1.036   0.673  1.00  0.00           H  
HETATM   38  H6  UNL     1      -1.947   0.925   1.379  1.00  0.00           H  
HETATM   39  H7  UNL     1      -1.734   1.766  -1.288  1.00  0.00           H  
HETATM   40  H8  UNL     1      -0.837   2.371   0.098  1.00  0.00           H  
HETATM   41  H9  UNL     1       0.636   1.967  -1.540  1.00  0.00           H  
HETATM   42  H10 UNL     1       0.283   0.259  -1.758  1.00  0.00           H  
HETATM   43  H11 UNL     1       0.910   1.610   0.881  1.00  0.00           H  
HETATM   44  H12 UNL     1       2.593   2.396  -1.811  1.00  0.00           H  
HETATM   45  H13 UNL     1       2.146   0.688  -2.376  1.00  0.00           H  
HETATM   46  H14 UNL     1       3.786   1.125  -2.004  1.00  0.00           H  
HETATM   47  H15 UNL     1       2.595   2.964   0.207  1.00  0.00           H  
HETATM   48  H16 UNL     1       3.293   1.989   1.558  1.00  0.00           H  
HETATM   49  H17 UNL     1       4.687   2.666  -1.048  1.00  0.00           H  
HETATM   50  H18 UNL     1       4.976   3.204   0.602  1.00  0.00           H  
HETATM   51  H19 UNL     1       5.497   1.185   1.512  1.00  0.00           H  
HETATM   52  H20 UNL     1       7.258   1.818   0.555  1.00  0.00           H  
HETATM   53  H21 UNL     1       6.427  -1.222  -1.234  1.00  0.00           H  
HETATM   54  H22 UNL     1       4.880  -1.007  -2.062  1.00  0.00           H  
HETATM   55  H23 UNL     1       6.059   0.402  -1.813  1.00  0.00           H  
HETATM   56  H24 UNL     1       6.581  -0.845   1.061  1.00  0.00           H  
HETATM   57  H25 UNL     1       5.559  -2.185   0.542  1.00  0.00           H  
HETATM   58  H26 UNL     1       5.083  -1.089   1.965  1.00  0.00           H  
HETATM   59  H27 UNL     1       3.240  -0.946  -1.067  1.00  0.00           H  
HETATM   60  H28 UNL     1       3.556  -2.251   0.878  1.00  0.00           H  
HETATM   61  H29 UNL     1       3.074  -0.796   1.901  1.00  0.00           H  
HETATM   62  H30 UNL     1       1.630  -1.825  -0.567  1.00  0.00           H  
HETATM   63  H31 UNL     1       1.288  -2.574   1.097  1.00  0.00           H  
HETATM   64  H32 UNL     1       0.049   0.199   2.903  1.00  0.00           H  
HETATM   65  H33 UNL     1       1.351  -1.130   2.901  1.00  0.00           H  
HETATM   66  H34 UNL     1       1.711   0.554   2.562  1.00  0.00           H  
HETATM   67  H35 UNL     1      -0.562  -1.731   2.774  1.00  0.00           H  
HETATM   68  H36 UNL     1      -2.117  -2.021   2.078  1.00  0.00           H  
HETATM   69  H37 UNL     1      -1.860  -0.404   2.676  1.00  0.00           H  
HETATM   70  H38 UNL     1      -1.697  -2.803   0.500  1.00  0.00           H  
HETATM   71  H39 UNL     1      -0.183  -2.627  -0.308  1.00  0.00           H  
HETATM   72  H40 UNL     1      -2.186  -2.863  -1.646  1.00  0.00           H  
HETATM   73  H41 UNL     1      -1.062  -1.623  -2.142  1.00  0.00           H  
HETATM   74  H42 UNL     1      -1.805   0.011  -2.911  1.00  0.00           H  
HETATM   75  H43 UNL     1      -3.288  -0.781  -3.418  1.00  0.00           H  
HETATM   76  H44 UNL     1      -3.427   0.811  -2.690  1.00  0.00           H  
HETATM   77  H45 UNL     1      -4.713  -1.676  -2.423  1.00  0.00           H  
HETATM   78  H46 UNL     1      -4.026  -2.807  -1.249  1.00  0.00           H  
HETATM   79  H47 UNL     1      -5.074  -1.777   0.625  1.00  0.00           H  
HETATM   80  H48 UNL     1      -6.246  -1.752  -0.702  1.00  0.00           H  
HETATM   81  H49 UNL     1      -7.261  -0.485   0.752  1.00  0.00           H  
HETATM   82  H50 UNL     1      -7.057   1.347   0.617  1.00  0.00           H  
HETATM   83  H51 UNL     1      -6.136   0.369   1.824  1.00  0.00           H  
HETATM   84  H52 UNL     1      -6.675   0.222  -1.695  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   30   36
CONECT    3    4   26   37
CONECT    4    5   22   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8   20   43
CONECT    8    9   10   17
CONECT    9   44   45   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   14   51
CONECT   13   52
CONECT   14   15   16   17
CONECT   15   53   54   55
CONECT   16   56   57   58
CONECT   17   18   59
CONECT   18   19   60   61
CONECT   19   20   62   63
CONECT   20   21   22
CONECT   21   64   65   66
CONECT   22   23   24
CONECT   23   67   68   69
CONECT   24   25   70   71
CONECT   25   26   72   73
CONECT   26   27   28
CONECT   27   74   75   76
CONECT   28   29   77   78
CONECT   29   30   79   80
CONECT   30   31   32
CONECT   31   81   82   83
CONECT   32   84
END

HMDB0035930
     RDKit          3D
gamma-Taraxastane-3,20-diol
 84 88  0  0  0  0  0  0  0  0999 V2000
   -3.9807    2.2037   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331    0.7505    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0103   -0.1588   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563    0.3831    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699    1.4026   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2960    1.0419   -1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667    0.7338    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702    0.8637   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122    1.3132   -1.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    2.0779    0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6123    2.3397   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4147    1.1595    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7362    1.2830   -0.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8918   -0.1703   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5890   -0.5067   -1.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5008   -1.1713    0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4403   -0.3398   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9804   -1.3179    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5569   -1.6762    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837   -0.4708    0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9545   -0.2516    2.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861   -0.8073    0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203   -1.2198    2.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897   -2.0156   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8188   -1.8357   -1.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9719   -0.8753   -1.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8837   -0.1121   -2.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2618   -1.7141   -1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2540   -1.3309   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4289    0.1635   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5486    0.3667    0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8673    0.7220   -1.4279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1628    2.6165    0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0031    2.4940   -1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9052    2.6889    0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2479    0.7754    1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742   -1.0361    0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466    0.9247    1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343    1.7657   -1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369    2.3710    0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362    1.9674   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830    0.2594   -1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099    1.6095    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932    2.3957   -1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456    0.6876   -2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864    1.1250   -2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5949    2.9643    0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2926    1.9893    1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6869    2.6660   -1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9757    3.2042    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4974    1.1854    1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2577    1.8184    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4271   -1.2215   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799   -1.0070   -2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    0.4020   -1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5810   -0.8448    1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5592   -2.1846    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0830   -1.0891    1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397   -0.9462   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561   -2.2506    0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0745   -0.7956    1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -1.8250   -0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882   -2.5736    1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    0.1994    2.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505   -1.1303    2.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    0.5543    2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5621   -1.7314    2.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172   -2.0207    2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599   -0.4036    2.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973   -2.8031    0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835   -2.6267   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1860   -2.8625   -1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616   -1.6232   -2.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046    0.0115   -2.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883   -0.7813   -3.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269    0.8111   -2.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7134   -1.6765   -2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0256   -2.8072   -1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0735   -1.7773    0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2464   -1.7523   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2614   -0.4851    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0572    1.3473    0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1357    0.3689    1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6747    0.2222   -1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30  2  1  0
 26  3  1  0
 22  4  1  0
 20  7  1  0
 17  8  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 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
  7 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 15 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 21 64  1  0
 21 65  1  0
 21 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
 31 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
g-Taraxastane-3,20-diol	Generator
Γ-taraxastane-3,20-diol	Generator
3,5-dibromo-4-Hydroxyphenylalanine	HMDB
3,5-dibromo-L-Tyrosine	HMDB
3,5-dibromo-Tyrosine	HMDB
3,5-Dibromotyrosine	HMDB
Biotiren	HMDB
Bromotiren	HMDB
DBT	HMDB
Dibromotirina	HMDB
Dibromotyrosine	HMDB
Y-taraxastane-3,20-diol	HMDB

Chemical Formula

C₃₀H₅₂O₂

Average Molecular Weight

444.7327

Monoisotopic Molecular Weight

444.396730908

IUPAC Name

1,2,4a,6a,6b,9,9,12a-octamethyl-docosahydropicene-2,10-diol

Traditional Name

1,2,4a,6a,6b,9,9,12a-octamethyl-hexadecahydropicene-2,10-diol

CAS Registry Number

10376-47-3

SMILES

CC1C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1(C)O

InChI Identifier

InChI=1S/C30H52O2/c1-19-24-20-9-10-22-27(5)13-12-23(31)25(2,3)21(27)11-14-29(22,7)28(20,6)17-15-26(24,4)16-18-30(19,8)32/h19-24,31-32H,9-18H2,1-8H3

InChI Key

FDNWHCZIHBJRLP-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
Tertiary alcohol
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

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035930)

Source

Endogenous

Endogenous (HMDB: HMDB0035930)

Plant

Plant (HMDB: HMDB0035930)

Animal

Animal (HMDB: HMDB0035930)

Exogenous

Food

Food (HMDB: HMDB0035930)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0035930)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035930)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035930)

Lipid metabolism pathway (HMDB: HMDB0035930)

Cellular process

Cell signaling (HMDB: HMDB0035930)

Biochemical process

Lipid transport (HMDB: HMDB0035930)

Role

Biological role

Energy source (HMDB: HMDB0035930)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035930)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	270 - 272 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00018 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.6e-05 g/L	ALOGPS
logP	5.55	ALOGPS
logP	6.48	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-0.49	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	132.81 m³·mol⁻¹	ChemAxon
Polarizability	55.22 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	202.03	31661259
DarkChem	[M-H]-	195.886	31661259
DeepCCS	[M+H]+	218.416	30932474
DeepCCS	[M-H]-	216.058	30932474
DeepCCS	[M-2H]-	250.023	30932474
DeepCCS	[M+Na]+	225.252	30932474
AllCCS	[M+H]+	216.5	32859911
AllCCS	[M+H-H2O]+	214.8	32859911
AllCCS	[M+NH4]+	218.1	32859911
AllCCS	[M+Na]+	218.5	32859911
AllCCS	[M-H]-	209.0	32859911
AllCCS	[M+Na-2H]-	211.2	32859911
AllCCS	[M+HCOO]-	213.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
gamma-Taraxastane-3,20-diol	CC1C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1(C)O	2573.1	Standard polar	33892256
gamma-Taraxastane-3,20-diol	CC1C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1(C)O	3507.8	Standard non polar	33892256
gamma-Taraxastane-3,20-diol	CC1C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1(C)O	3635.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
gamma-Taraxastane-3,20-diol,1TMS,isomer #1	CC1C2C3CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1(C)O	3650.2	Semi standard non polar	33892256
gamma-Taraxastane-3,20-diol,1TMS,isomer #2	CC1C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1(C)O[Si](C)(C)C	3658.3	Semi standard non polar	33892256
gamma-Taraxastane-3,20-diol,2TMS,isomer #1	CC1C2C3CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1(C)O[Si](C)(C)C	3597.7	Semi standard non polar	33892256
gamma-Taraxastane-3,20-diol,1TBDMS,isomer #1	CC1C2C3CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1(C)O	3862.2	Semi standard non polar	33892256
gamma-Taraxastane-3,20-diol,1TBDMS,isomer #2	CC1C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1(C)O[Si](C)(C)C(C)(C)C	3865.5	Semi standard non polar	33892256
gamma-Taraxastane-3,20-diol,2TBDMS,isomer #1	CC1C2C3CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1(C)O[Si](C)(C)C(C)(C)C	4057.1	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 - gamma-Taraxastane-3,20-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-016r-0125900000-3d6176d63a0466b51b30	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Taraxastane-3,20-diol GC-MS (2 TMS) - 70eV, Positive	splash10-00di-0021290000-a132446399a4024c9bdd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Taraxastane-3,20-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Taraxastane-3,20-diol 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 - gamma-Taraxastane-3,20-diol 10V, Positive-QTOF	splash10-004j-0000900000-e9d7cb768f34a250ab07	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Taraxastane-3,20-diol 20V, Positive-QTOF	splash10-056r-0225900000-0bfb2bd29ced74936e13	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Taraxastane-3,20-diol 40V, Positive-QTOF	splash10-0fb9-0559300000-c0cdcfcdd6bcc017c52f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Taraxastane-3,20-diol 10V, Positive-QTOF	splash10-004j-0000900000-e9d7cb768f34a250ab07	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Taraxastane-3,20-diol 20V, Positive-QTOF	splash10-056r-0225900000-0bfb2bd29ced74936e13	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Taraxastane-3,20-diol 40V, Positive-QTOF	splash10-0fb9-0559300000-c0cdcfcdd6bcc017c52f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Taraxastane-3,20-diol 10V, Negative-QTOF	splash10-0006-0000900000-5ca83a92d4e9fe4f8886	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Taraxastane-3,20-diol 20V, Negative-QTOF	splash10-002f-0000900000-29065b1e308ec8c79d5a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Taraxastane-3,20-diol 40V, Negative-QTOF	splash10-03fr-1002900000-7ef737cce20121a8314c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Taraxastane-3,20-diol 10V, Negative-QTOF	splash10-0006-0000900000-5ca83a92d4e9fe4f8886	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Taraxastane-3,20-diol 20V, Negative-QTOF	splash10-002f-0000900000-29065b1e308ec8c79d5a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Taraxastane-3,20-diol 40V, Negative-QTOF	splash10-03fr-1002900000-7ef737cce20121a8314c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Taraxastane-3,20-diol 10V, Negative-QTOF	splash10-0006-0000900000-3701998aaafee1bdb609	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Taraxastane-3,20-diol 20V, Negative-QTOF	splash10-0006-0000900000-3701998aaafee1bdb609	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Taraxastane-3,20-diol 40V, Negative-QTOF	splash10-0006-0000900000-3701998aaafee1bdb609	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Taraxastane-3,20-diol 10V, Positive-QTOF	splash10-056s-0001900000-80cb5aea49eef1802349	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Taraxastane-3,20-diol 20V, Positive-QTOF	splash10-0a71-0796600000-a0038e754f3334f7f1c5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Taraxastane-3,20-diol 40V, Positive-QTOF	splash10-0pbi-0922000000-f86968cc5ed47df75648	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB014732

KNApSAcK ID

C00057748

Chemspider ID

35014050

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14313597

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1852611

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 gamma-Taraxastane-3,20-diol (HMDB0035930)

MOL for HMDB0035930 (gamma-Taraxastane-3,20-diol)

3D MOL for HMDB0035930 (gamma-Taraxastane-3,20-diol)

3D SDF for HMDB0035930 (gamma-Taraxastane-3,20-diol)

3D-SDF for HMDB0035930 (gamma-Taraxastane-3,20-diol)

PDB for HMDB0035930 (gamma-Taraxastane-3,20-diol)

3D PDB for HMDB0035930 (gamma-Taraxastane-3,20-diol)

SMILES for HMDB0035930 (gamma-Taraxastane-3,20-diol)

INCHI for HMDB0035930 (gamma-Taraxastane-3,20-diol)

Structure for HMDB0035930 (gamma-Taraxastane-3,20-diol)

3D Structure for HMDB0035930 (gamma-Taraxastane-3,20-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra