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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:13:12 UTC

Update Date

2022-03-07 02:54:26 UTC

HMDB ID

HMDB0035265

Secondary Accession Numbers

HMDB35265

Metabolite Identification

Common Name

Anhydrosophoradiol

Description

Anhydrosophoradiol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Anhydrosophoradiol.

Structure

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


  Mrv0541 05061308202D          

 31 35  0  0  0  0            999 V2000
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    5.1019    2.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0035265
     RDKit          3D
Anhydrosophoradiol
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M  END


  Mrv0541 05061308202D          

 31 35  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0035265

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,15-16,21-24,31H,10-14,17-19H2,1-8H3

> <INCHI_KEY>
DAYKSLOBCZJGHS-UHFFFAOYSA-N

> <FORMULA>
C30H48O

> <MOLECULAR_WEIGHT>
424.7015

> <EXACT_MASS>
424.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
53.38836472735966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,11,12,12a,14,14a,14b-octadecahydropicen-3-ol

> <ALOGPS_LOGP>
7.11

> <JCHEM_LOGP>
7.041219177666666

> <ALOGPS_LOGS>
-6.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489433291560097

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218782716127

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
133.02389999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.48e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,12,12a,14,14a-dodecahydropicen-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0035265
     RDKit          3D
Anhydrosophoradiol
 79 83  0  0  0  0  0  0  0  0999 V2000
    3.6838   -2.1924    2.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8752   -1.7512    1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3185   -2.9307    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8111   -0.6215    1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7310    0.3286    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    0.4160   -0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5531    0.1294   -2.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824    1.8475   -0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748    2.1126   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051    1.3792   -0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385    1.8337   -2.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983   -0.0417   -0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   -0.9058   -1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080   -0.5428   -1.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4714    0.8101   -1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539    0.6909   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5115    2.0775   -0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7009   -0.1996   -1.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222   -1.3892   -0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6476   -1.2862    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8884   -2.5940    1.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5613   -0.6990    1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2293   -0.3240    2.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254   -1.8482    1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8379    0.4533    0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4199    0.3789    1.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130    1.5425    1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938    1.6686   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216    3.1593   -0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6559   -0.5585   -0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364   -1.2095    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241   -1.3214    3.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676   -2.4596    3.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0033   -3.0763    2.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3431   -2.7055   -0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038   -3.7654    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281   -3.2228    0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6007   -0.5784    1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4678    1.1513    0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2167    1.0200   -2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916    0.0139   -2.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1374   -0.7978   -1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0398    2.4894   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2719    2.1816   -2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100    1.6774    0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380    3.1736   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282    2.8440   -2.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214    1.7377   -3.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.1678   -2.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6045   -1.9796   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074   -0.7633   -2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6593   -1.2970   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873    1.3514   -2.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707    2.3170   -1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906    2.8219   -0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5926    1.8635   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0959   -0.5598   -2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5281    0.3481   -1.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7853   -2.3672   -1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3197   -1.6048   -1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6108   -0.7424    0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0149   -3.2264    0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2056    0.1326    2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692    0.3974    3.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4220   -1.2424    3.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205   -2.3056    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292   -2.6331    2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9885   -1.5661    2.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2372    1.3710    1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323    0.4856    2.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9163   -0.5557    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527    1.4899    1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098    2.4555    1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090    3.6704   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043    3.7389    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152    3.2993   -1.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8843   -1.4306   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885   -2.1231    0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293   -0.6085    1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 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
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 12 30  1  0
 30 31  1  0
 31  2  1  0
 30  6  1  0
 28 10  1  0
 28 15  1  0
 25 16  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
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  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       7.544   4.474   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.524   4.474   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.546  -5.585   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.526  -5.585   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.200  -0.556   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.202  -0.556   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.201  -2.866   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.631  -0.721   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.535   0.984   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.868   0.214   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.869  -4.406   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.870  -2.096   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.536  -1.326   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.535  -3.636   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.200   2.524   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.200   0.984   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.534  -1.326   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.867  -2.096   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.867   2.524   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.201   0.214   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.867   0.984   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.202  -3.636   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.868  -1.326   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.869  -3.636   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.534   3.294   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.536  -4.406   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.534   0.214   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.202  -2.096   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.201  -1.326   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.535  -2.096   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      19.203  -4.406   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8   30                                                            
CONECT    9   10   20                                                       
CONECT   10    9   23                                                       
CONECT   11   14   22                                                       
CONECT   12   13   24                                                       
CONECT   13   12   28                                                       
CONECT   14   11   30                                                       
CONECT   15   16   25                                                       
CONECT   16   15   27                                                       
CONECT   17   18   27                                                       
CONECT   18   17   29                                                       
CONECT   19   21   25                                                       
CONECT   20    9   21   29                                                  
CONECT   21   19   20   27                                                  
CONECT   22   11   26   28                                                  
CONECT   23   10   28   30                                                  
CONECT   24   12   26   31                                                  
CONECT   25    1    2   15   19                                             
CONECT   26    3    4   22   24                                             
CONECT   27    5   16   17   21                                             
CONECT   28    6   13   22   23                                             
CONECT   29    7   18   20   30                                             
CONECT   30    8   14   23   29                                             
CONECT   31   24                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0035265
HETATM    1  C1  UNL     1       3.684  -2.192   2.649  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.875  -1.751   1.198  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.318  -2.931   0.389  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.811  -0.621   1.191  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.731   0.329   0.297  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.747   0.416  -0.789  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.553   0.129  -2.077  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.282   1.848  -0.978  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.975   2.113  -0.225  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.905   1.379  -0.970  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.038   1.834  -2.431  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.298  -0.042  -0.955  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.360  -0.906  -1.262  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.008  -0.543  -1.604  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.471   0.810  -1.229  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.854   0.691  -0.589  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.512   2.077  -0.824  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.701  -0.200  -1.444  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.322  -1.389  -0.846  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.648  -1.286   0.620  1.00  0.00           C  
HETATM   21  O1  UNL     1      -4.888  -2.594   1.073  1.00  0.00           O  
HETATM   22  C21 UNL     1      -3.561  -0.699   1.438  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.229  -0.324   2.778  1.00  0.00           C  
HETATM   24  C23 UNL     1      -2.625  -1.848   1.850  1.00  0.00           C  
HETATM   25  C24 UNL     1      -2.838   0.453   0.863  1.00  0.00           C  
HETATM   26  C25 UNL     1      -1.420   0.379   1.459  1.00  0.00           C  
HETATM   27  C26 UNL     1      -0.613   1.543   1.004  1.00  0.00           C  
HETATM   28  C27 UNL     1      -0.494   1.669  -0.496  1.00  0.00           C  
HETATM   29  C28 UNL     1      -0.722   3.159  -0.809  1.00  0.00           C  
HETATM   30  C29 UNL     1       2.656  -0.558  -0.627  1.00  0.00           C  
HETATM   31  C30 UNL     1       2.536  -1.209   0.733  1.00  0.00           C  
HETATM   32  H1  UNL     1       3.224  -1.321   3.167  1.00  0.00           H  
HETATM   33  H2  UNL     1       4.668  -2.460   3.047  1.00  0.00           H  
HETATM   34  H3  UNL     1       3.003  -3.076   2.693  1.00  0.00           H  
HETATM   35  H4  UNL     1       4.343  -2.705  -0.681  1.00  0.00           H  
HETATM   36  H5  UNL     1       3.604  -3.765   0.615  1.00  0.00           H  
HETATM   37  H6  UNL     1       5.328  -3.223   0.729  1.00  0.00           H  
HETATM   38  H7  UNL     1       5.601  -0.578   1.964  1.00  0.00           H  
HETATM   39  H8  UNL     1       5.468   1.151   0.349  1.00  0.00           H  
HETATM   40  H9  UNL     1       5.217   1.020  -2.197  1.00  0.00           H  
HETATM   41  H10 UNL     1       3.892   0.014  -2.942  1.00  0.00           H  
HETATM   42  H11 UNL     1       5.137  -0.798  -1.901  1.00  0.00           H  
HETATM   43  H12 UNL     1       4.040   2.489  -0.456  1.00  0.00           H  
HETATM   44  H13 UNL     1       3.272   2.182  -2.011  1.00  0.00           H  
HETATM   45  H14 UNL     1       2.210   1.677   0.791  1.00  0.00           H  
HETATM   46  H15 UNL     1       1.838   3.174  -0.070  1.00  0.00           H  
HETATM   47  H16 UNL     1       1.428   2.844  -2.538  1.00  0.00           H  
HETATM   48  H17 UNL     1       0.121   1.738  -3.003  1.00  0.00           H  
HETATM   49  H18 UNL     1       1.786   1.168  -2.956  1.00  0.00           H  
HETATM   50  H19 UNL     1       0.604  -1.980  -1.268  1.00  0.00           H  
HETATM   51  H20 UNL     1      -1.107  -0.763  -2.710  1.00  0.00           H  
HETATM   52  H21 UNL     1      -1.659  -1.297  -1.116  1.00  0.00           H  
HETATM   53  H22 UNL     1      -1.687   1.351  -2.203  1.00  0.00           H  
HETATM   54  H23 UNL     1      -3.571   2.317  -1.884  1.00  0.00           H  
HETATM   55  H24 UNL     1      -3.191   2.822  -0.124  1.00  0.00           H  
HETATM   56  H25 UNL     1      -4.593   1.864  -0.539  1.00  0.00           H  
HETATM   57  H26 UNL     1      -3.096  -0.560  -2.334  1.00  0.00           H  
HETATM   58  H27 UNL     1      -4.528   0.348  -1.999  1.00  0.00           H  
HETATM   59  H28 UNL     1      -3.785  -2.367  -1.031  1.00  0.00           H  
HETATM   60  H29 UNL     1      -5.320  -1.605  -1.336  1.00  0.00           H  
HETATM   61  H30 UNL     1      -5.611  -0.742   0.753  1.00  0.00           H  
HETATM   62  H31 UNL     1      -5.015  -3.226   0.325  1.00  0.00           H  
HETATM   63  H32 UNL     1      -5.206   0.133   2.533  1.00  0.00           H  
HETATM   64  H33 UNL     1      -3.569   0.397   3.313  1.00  0.00           H  
HETATM   65  H34 UNL     1      -4.422  -1.242   3.359  1.00  0.00           H  
HETATM   66  H35 UNL     1      -2.120  -2.306   1.006  1.00  0.00           H  
HETATM   67  H36 UNL     1      -3.329  -2.633   2.257  1.00  0.00           H  
HETATM   68  H37 UNL     1      -1.988  -1.566   2.700  1.00  0.00           H  
HETATM   69  H38 UNL     1      -3.237   1.371   1.404  1.00  0.00           H  
HETATM   70  H39 UNL     1      -1.532   0.486   2.573  1.00  0.00           H  
HETATM   71  H40 UNL     1      -0.916  -0.556   1.292  1.00  0.00           H  
HETATM   72  H41 UNL     1       0.353   1.490   1.536  1.00  0.00           H  
HETATM   73  H42 UNL     1      -1.110   2.455   1.458  1.00  0.00           H  
HETATM   74  H43 UNL     1       0.209   3.670  -1.150  1.00  0.00           H  
HETATM   75  H44 UNL     1      -1.004   3.739   0.106  1.00  0.00           H  
HETATM   76  H45 UNL     1      -1.415   3.299  -1.655  1.00  0.00           H  
HETATM   77  H46 UNL     1       2.884  -1.431  -1.318  1.00  0.00           H  
HETATM   78  H47 UNL     1       1.889  -2.123   0.580  1.00  0.00           H  
HETATM   79  H48 UNL     1       2.029  -0.608   1.483  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4   31
CONECT    3   35   36   37
CONECT    4    5    5   38
CONECT    5    6   39
CONECT    6    7    8   30
CONECT    7   40   41   42
CONECT    8    9   43   44
CONECT    9   10   45   46
CONECT   10   11   12   28
CONECT   11   47   48   49
CONECT   12   13   13   30
CONECT   13   14   50
CONECT   14   15   51   52
CONECT   15   16   28   53
CONECT   16   17   18   25
CONECT   17   54   55   56
CONECT   18   19   57   58
CONECT   19   20   59   60
CONECT   20   21   22   61
CONECT   21   62
CONECT   22   23   24   25
CONECT   23   63   64   65
CONECT   24   66   67   68
CONECT   25   26   69
CONECT   26   27   70   71
CONECT   27   28   72   73
CONECT   28   29
CONECT   29   74   75   76
CONECT   30   31   77
CONECT   31   78   79
END

HMDB0035265
     RDKit          3D
Anhydrosophoradiol
 79 83  0  0  0  0  0  0  0  0999 V2000
    3.6838   -2.1924    2.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8752   -1.7512    1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3185   -2.9307    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8111   -0.6215    1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7310    0.3286    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    0.4160   -0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5531    0.1294   -2.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824    1.8475   -0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748    2.1126   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051    1.3792   -0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385    1.8337   -2.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983   -0.0417   -0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   -0.9058   -1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080   -0.5428   -1.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4714    0.8101   -1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539    0.6909   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5115    2.0775   -0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7009   -0.1996   -1.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222   -1.3892   -0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6476   -1.2862    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8884   -2.5940    1.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5613   -0.6990    1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2293   -0.3240    2.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254   -1.8482    1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8379    0.4533    0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4199    0.3789    1.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130    1.5425    1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938    1.6686   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216    3.1593   -0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6559   -0.5585   -0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364   -1.2095    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241   -1.3214    3.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676   -2.4596    3.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0033   -3.0763    2.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3431   -2.7055   -0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038   -3.7654    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281   -3.2228    0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6007   -0.5784    1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4678    1.1513    0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2167    1.0200   -2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916    0.0139   -2.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1374   -0.7978   -1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0398    2.4894   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2719    2.1816   -2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100    1.6774    0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380    3.1736   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282    2.8440   -2.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214    1.7377   -3.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.1678   -2.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6045   -1.9796   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074   -0.7633   -2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6593   -1.2970   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873    1.3514   -2.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707    2.3170   -1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906    2.8219   -0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5926    1.8635   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0959   -0.5598   -2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5281    0.3481   -1.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7853   -2.3672   -1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3197   -1.6048   -1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6108   -0.7424    0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0149   -3.2264    0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2056    0.1326    2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692    0.3974    3.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4220   -1.2424    3.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205   -2.3056    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292   -2.6331    2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9885   -1.5661    2.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2372    1.3710    1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323    0.4856    2.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9163   -0.5557    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527    1.4899    1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098    2.4555    1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090    3.6704   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043    3.7389    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152    3.2993   -1.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8843   -1.4306   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885   -2.1231    0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293   -0.6085    1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 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
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 12 30  1  0
 30 31  1  0
 31  2  1  0
 30  6  1  0
 28 10  1  0
 28 15  1  0
 25 16  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
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O

Average Molecular Weight

424.7015

Monoisotopic Molecular Weight

424.370516158

IUPAC Name

4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,11,12,12a,14,14a,14b-octadecahydropicen-3-ol

Traditional Name

4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,12,12a,14,14a-dodecahydropicen-3-ol

CAS Registry Number

86425-22-1

SMILES

CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)C=C1

InChI Identifier

InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,15-16,21-24,31H,10-14,17-19H2,1-8H3

InChI Key

DAYKSLOBCZJGHS-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

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035265)

Source

Endogenous

Endogenous (HMDB: HMDB0035265)

Plant

Fabaceae (HMDB: HMDB0035265)

Animal

Animal (HMDB: HMDB0035265)

Exogenous

Food

Food (HMDB: HMDB0035265)

Pulse

Pulses (FooDB: FOOD00867)

Exogenous (HMDB: HMDB0035265)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035265)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035265)

Lipid metabolism pathway (HMDB: HMDB0035265)

Cellular process

Cell signaling (HMDB: HMDB0035265)

Biochemical process

Lipid transport (HMDB: HMDB0035265)

Role

Biological role

Energy source (HMDB: HMDB0035265)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035265)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	180 - 181 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00015 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	6.5e-05 g/L	ALOGPS
logP	7.11	ALOGPS
logP	7.04	ChemAxon
logS	-6.8	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	0	ChemAxon
Refractivity	133.02 m³·mol⁻¹	ChemAxon
Polarizability	53.39 Å³	ChemAxon
Number of Rings	5	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]+	197.277	31661259
DarkChem	[M-H]-	193.13	31661259
DeepCCS	[M+H]+	217.27	30932474
DeepCCS	[M-H]-	214.912	30932474
DeepCCS	[M-2H]-	248.592	30932474
DeepCCS	[M+Na]+	223.82	30932474
AllCCS	[M+H]+	215.8	32859911
AllCCS	[M+H-H2O]+	214.0	32859911
AllCCS	[M+NH4]+	217.6	32859911
AllCCS	[M+Na]+	218.1	32859911
AllCCS	[M-H]-	213.4	32859911
AllCCS	[M+Na-2H]-	215.0	32859911
AllCCS	[M+HCOO]-	217.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.75 minutes	32390414
Predicted by Siyang on May 30, 2022	27.0713 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.24 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3697.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	809.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	319.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	308.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	772.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1126.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1199.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	97.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2146.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	730.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2146.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	912.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	626.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	361.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	775.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Anhydrosophoradiol	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)C=C1	2911.0	Standard polar	33892256
Anhydrosophoradiol	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)C=C1	3401.9	Standard non polar	33892256
Anhydrosophoradiol	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)C=C1	3351.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Anhydrosophoradiol,1TMS,isomer #1	CC1(C)C=CC2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	3364.5	Semi standard non polar	33892256
Anhydrosophoradiol,1TBDMS,isomer #1	CC1(C)C=CC2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	3625.1	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 - Anhydrosophoradiol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4j-0119600000-ec2103a00c4089c61ccb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anhydrosophoradiol GC-MS (1 TMS) - 70eV, Positive	splash10-001i-1011900000-7c9f5e55c7e69de7ad63	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anhydrosophoradiol 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 - Anhydrosophoradiol 10V, Positive-QTOF	splash10-0a6r-0000900000-79db83dafc53fc45c85d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydrosophoradiol 20V, Positive-QTOF	splash10-0pdi-2568900000-badc8f31759573145d86	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydrosophoradiol 40V, Positive-QTOF	splash10-00kb-1879100000-3d3ce2f3c0a46ab7cbe7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydrosophoradiol 10V, Negative-QTOF	splash10-00di-0000900000-920fc15c348109890017	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydrosophoradiol 20V, Negative-QTOF	splash10-00di-0000900000-23662fa8da819d1a2955	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydrosophoradiol 40V, Negative-QTOF	splash10-052f-1009500000-ed38b9368e876d63b02a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydrosophoradiol 10V, Positive-QTOF	splash10-004i-0000900000-469c8bf9893fa2abdb40	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydrosophoradiol 20V, Positive-QTOF	splash10-0ac0-0980000000-32759e162be12d87c638	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydrosophoradiol 40V, Positive-QTOF	splash10-0a4r-1940000000-5def95c584c04398960f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydrosophoradiol 10V, Negative-QTOF	splash10-00di-0000900000-ae374dd49287e6271d4c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydrosophoradiol 20V, Negative-QTOF	splash10-00di-0000900000-ae374dd49287e6271d4c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydrosophoradiol 40V, Negative-QTOF	splash10-00di-0000900000-ae374dd49287e6271d4c	2021-09-25	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

FDB013926

KNApSAcK ID

C00054755

Chemspider ID

35013890

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751693

PDB ID

Not Available

ChEBI ID

168114

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1848691

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 Anhydrosophoradiol (HMDB0035265)

MOL for HMDB0035265 (Anhydrosophoradiol)

3D MOL for HMDB0035265 (Anhydrosophoradiol)

3D SDF for HMDB0035265 (Anhydrosophoradiol)

3D-SDF for HMDB0035265 (Anhydrosophoradiol)

PDB for HMDB0035265 (Anhydrosophoradiol)

3D PDB for HMDB0035265 (Anhydrosophoradiol)

SMILES for HMDB0035265 (Anhydrosophoradiol)

INCHI for HMDB0035265 (Anhydrosophoradiol)

Structure for HMDB0035265 (Anhydrosophoradiol)

3D Structure for HMDB0035265 (Anhydrosophoradiol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra