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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:45:24 UTC

Update Date

2022-03-07 02:56:53 UTC

HMDB ID

HMDB0041111

Secondary Accession Numbers

HMDB41111

Metabolite Identification

Common Name

(3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol

Description

(3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core (3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241208032D          

 30 33  0  0  0  0            999 V2000
   -3.6043   -0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6043   -1.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901   -1.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772   -1.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772   -0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901   -0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630   -1.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501   -1.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501   -0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630   -0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386    0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501    0.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630    0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    0.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1772    0.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344   -1.9810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386    1.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END

HMDB0041111
     RDKit          3D
(3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol
 76 79  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241208032D          

 30 33  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0041111

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC=C(C)C)C1CCC2(C)C3C(O)CC4CC(O)CCC4(C)C3=CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O2/c1-18(2)8-7-9-19(3)22-11-15-28(6)25-23(12-14-27(22,28)5)26(4)13-10-21(29)16-20(26)17-24(25)30/h8,12,19-22,24-25,29-30H,7,9-11,13-17H2,1-6H3

> <INCHI_KEY>
GVYKPOLJSCOPHA-UHFFFAOYSA-N

> <FORMULA>
C28H46O2

> <MOLECULAR_WEIGHT>
414.6636

> <EXACT_MASS>
414.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
51.59289282841445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,11,15-trimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-ene-5,9-diol

> <ALOGPS_LOGP>
6.70

> <JCHEM_LOGP>
5.698591872333333

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.3613356048669

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4402099547589312

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
127.53409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,11,15-trimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-ene-5,9-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041111
     RDKit          3D
(3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol
 76 79  0  0  0  0  0  0  0  0999 V2000
   -6.5046   -2.1639    1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4464   -1.5177    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0832   -2.0134    0.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8747   -0.6420   -0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3494    0.2273   -1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8898    0.5166   -1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687    1.2396   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9817    2.6160   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8345    1.5573   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3258    2.2915    0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691    2.3111    0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132    1.4735   -0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649    2.3589   -1.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7153    0.7810   -0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974   -0.4827    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154   -0.9971    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458   -0.4512    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110    0.5333   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7980   -0.2120   -1.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513   -1.1011    0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3693   -1.8609   -1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249   -2.1402    1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886   -2.7349    1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304   -1.7877    1.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8928   -2.5320    1.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6079   -0.7221    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362   -0.1021    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0971    1.1317   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7436    1.7158   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    3.0217   -0.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2789   -1.4094    1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9756   -3.0123    0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0214   -2.4508    2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1111   -3.0609    1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839   -1.4027    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205   -2.1606   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0251   -0.5024   -0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7163   -0.2436   -2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9431    1.2087   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732   -0.4231   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8120    1.1074   -2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4856    0.7555    0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6589    2.9708    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0599    2.4999   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023    3.3286   -0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983    2.3376   -1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319    1.8235    1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6757    3.3642    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527    1.8799    1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463    3.3504    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815    2.4489   -2.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3097    2.0470   -2.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196    3.3827   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0430    0.6377   -1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8602   -1.9387    1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111   -1.3534    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224   -0.0426    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503   -0.3454   -2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389    0.3172   -2.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391   -1.2845   -1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963   -2.4300   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2701   -1.1931   -1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262   -2.6038   -1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538   -1.6496    2.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376   -3.0091    1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299   -3.5652    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320   -3.2746    2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9358   -1.3013    2.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4612   -2.0490    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8295   -1.0723   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3451    0.0699    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    0.2413    1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0635    0.8727   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280    1.8104   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372    1.6598    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287    3.3501   -0.6537 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
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 15 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 18  9  1  0
 27 20  1  0
 18 12  1  0
 29 14  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.728  -1.386   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.728  -2.927   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.395  -3.698   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.064  -2.927   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.064  -1.386   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.395  -0.618   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.731  -3.698   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.400  -2.927   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.400  -1.386   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.731  -0.618   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.072  -0.618   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.072   0.916   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.400   1.681   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.731   0.916   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.385  -1.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.281   0.150   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.385   1.386   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.064  -3.698   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.064   0.155   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.064  -3.698   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.072  -2.159   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.072   2.457   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.385   2.927   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.049   3.698   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.720   3.698   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.056   2.927   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.392   3.698   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.728   2.927   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.064   3.698   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.728   1.386   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   19                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   20                                                  
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   21                                             
CONECT   12   11   13   17   22                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   23                                                  
CONECT   18    2                                                            
CONECT   19    5                                                            
CONECT   20    8                                                            
CONECT   21   11                                                            
CONECT   22   12                                                            
CONECT   23   17   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0041111
HETATM    1  C1  UNL     1      -6.505  -2.164   1.493  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.446  -1.518   0.570  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.083  -2.013   0.715  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.875  -0.642  -0.264  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.349   0.227  -1.298  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.890   0.517  -1.412  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.269   1.240  -0.282  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.982   2.616  -0.115  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.835   1.557  -0.374  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.326   2.291   0.851  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.169   2.311   0.630  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.413   1.474  -0.635  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.365   2.359  -1.861  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.715   0.781  -0.628  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.797  -0.483   0.141  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.715  -0.997   0.647  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.646  -0.451   0.543  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.811   0.533  -0.585  1.00  0.00           C  
HETATM   19  C19 UNL     1      -0.798  -0.212  -1.875  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.151  -1.101   0.268  1.00  0.00           C  
HETATM   21  C21 UNL     1       3.369  -1.861  -1.048  1.00  0.00           C  
HETATM   22  C22 UNL     1       3.225  -2.140   1.357  1.00  0.00           C  
HETATM   23  C23 UNL     1       4.589  -2.735   1.456  1.00  0.00           C  
HETATM   24  C24 UNL     1       5.730  -1.788   1.428  1.00  0.00           C  
HETATM   25  O1  UNL     1       6.893  -2.532   1.133  1.00  0.00           O  
HETATM   26  C25 UNL     1       5.608  -0.722   0.367  1.00  0.00           C  
HETATM   27  C26 UNL     1       4.236  -0.102   0.512  1.00  0.00           C  
HETATM   28  C27 UNL     1       4.097   1.132  -0.359  1.00  0.00           C  
HETATM   29  C28 UNL     1       2.744   1.716  -0.000  1.00  0.00           C  
HETATM   30  O2  UNL     1       2.616   3.022  -0.452  1.00  0.00           O  
HETATM   31  H1  UNL     1      -7.279  -1.409   1.736  1.00  0.00           H  
HETATM   32  H2  UNL     1      -6.976  -3.012   0.966  1.00  0.00           H  
HETATM   33  H3  UNL     1      -6.021  -2.451   2.448  1.00  0.00           H  
HETATM   34  H4  UNL     1      -4.111  -3.061   1.190  1.00  0.00           H  
HETATM   35  H5  UNL     1      -3.484  -1.403   1.393  1.00  0.00           H  
HETATM   36  H6  UNL     1      -3.621  -2.161  -0.273  1.00  0.00           H  
HETATM   37  H7  UNL     1      -7.025  -0.502  -0.169  1.00  0.00           H  
HETATM   38  H8  UNL     1      -5.716  -0.244  -2.291  1.00  0.00           H  
HETATM   39  H9  UNL     1      -5.943   1.209  -1.355  1.00  0.00           H  
HETATM   40  H10 UNL     1      -3.373  -0.423  -1.694  1.00  0.00           H  
HETATM   41  H11 UNL     1      -3.812   1.107  -2.381  1.00  0.00           H  
HETATM   42  H12 UNL     1      -3.486   0.755   0.664  1.00  0.00           H  
HETATM   43  H13 UNL     1      -3.659   2.971   0.886  1.00  0.00           H  
HETATM   44  H14 UNL     1      -5.060   2.500  -0.066  1.00  0.00           H  
HETATM   45  H15 UNL     1      -3.602   3.329  -0.851  1.00  0.00           H  
HETATM   46  H16 UNL     1      -1.698   2.338  -1.193  1.00  0.00           H  
HETATM   47  H17 UNL     1      -1.632   1.824   1.807  1.00  0.00           H  
HETATM   48  H18 UNL     1      -1.676   3.364   0.812  1.00  0.00           H  
HETATM   49  H19 UNL     1       0.653   1.880   1.508  1.00  0.00           H  
HETATM   50  H20 UNL     1       0.546   3.350   0.511  1.00  0.00           H  
HETATM   51  H21 UNL     1       1.381   2.449  -2.348  1.00  0.00           H  
HETATM   52  H22 UNL     1      -0.310   2.047  -2.650  1.00  0.00           H  
HETATM   53  H23 UNL     1       0.020   3.383  -1.533  1.00  0.00           H  
HETATM   54  H24 UNL     1       2.043   0.638  -1.687  1.00  0.00           H  
HETATM   55  H25 UNL     1       0.860  -1.939   1.210  1.00  0.00           H  
HETATM   56  H26 UNL     1      -1.311  -1.353   0.390  1.00  0.00           H  
HETATM   57  H27 UNL     1      -0.922  -0.043   1.533  1.00  0.00           H  
HETATM   58  H28 UNL     1       0.250  -0.345  -2.284  1.00  0.00           H  
HETATM   59  H29 UNL     1      -1.339   0.317  -2.664  1.00  0.00           H  
HETATM   60  H30 UNL     1      -1.139  -1.284  -1.755  1.00  0.00           H  
HETATM   61  H31 UNL     1       4.296  -2.430  -1.051  1.00  0.00           H  
HETATM   62  H32 UNL     1       3.270  -1.193  -1.914  1.00  0.00           H  
HETATM   63  H33 UNL     1       2.526  -2.604  -1.091  1.00  0.00           H  
HETATM   64  H34 UNL     1       2.954  -1.650   2.310  1.00  0.00           H  
HETATM   65  H35 UNL     1       2.538  -3.009   1.140  1.00  0.00           H  
HETATM   66  H36 UNL     1       4.730  -3.565   0.707  1.00  0.00           H  
HETATM   67  H37 UNL     1       4.632  -3.275   2.449  1.00  0.00           H  
HETATM   68  H38 UNL     1       5.936  -1.301   2.404  1.00  0.00           H  
HETATM   69  H39 UNL     1       7.461  -2.049   0.507  1.00  0.00           H  
HETATM   70  H40 UNL     1       5.829  -1.072  -0.643  1.00  0.00           H  
HETATM   71  H41 UNL     1       6.345   0.070   0.618  1.00  0.00           H  
HETATM   72  H42 UNL     1       4.146   0.241   1.564  1.00  0.00           H  
HETATM   73  H43 UNL     1       4.064   0.873  -1.429  1.00  0.00           H  
HETATM   74  H44 UNL     1       4.928   1.810  -0.086  1.00  0.00           H  
HETATM   75  H45 UNL     1       2.637   1.660   1.084  1.00  0.00           H  
HETATM   76  H46 UNL     1       3.529   3.350  -0.654  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4    4
CONECT    3   34   35   36
CONECT    4    5   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8    9   42
CONECT    8   43   44   45
CONECT    9   10   18   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   14   18
CONECT   13   51   52   53
CONECT   14   15   29   54
CONECT   15   16   16   20
CONECT   16   17   55
CONECT   17   18   56   57
CONECT   18   19
CONECT   19   58   59   60
CONECT   20   21   22   27
CONECT   21   61   62   63
CONECT   22   23   64   65
CONECT   23   24   66   67
CONECT   24   25   26   68
CONECT   25   69
CONECT   26   27   70   71
CONECT   27   28   72
CONECT   28   29   73   74
CONECT   29   30   75
CONECT   30   76
END

HMDB0041111
     RDKit          3D
(3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol
 76 79  0  0  0  0  0  0  0  0999 V2000
   -6.5046   -2.1639    1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4464   -1.5177    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0832   -2.0134    0.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8747   -0.6420   -0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3494    0.2273   -1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8898    0.5166   -1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687    1.2396   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9817    2.6160   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8345    1.5573   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3258    2.2915    0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691    2.3111    0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132    1.4735   -0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649    2.3589   -1.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7153    0.7810   -0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974   -0.4827    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154   -0.9971    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458   -0.4512    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110    0.5333   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7980   -0.2120   -1.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513   -1.1011    0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3693   -1.8609   -1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249   -2.1402    1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886   -2.7349    1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304   -1.7877    1.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8928   -2.5320    1.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6079   -0.7221    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362   -0.1021    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0971    1.1317   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7436    1.7158   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    3.0217   -0.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2789   -1.4094    1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9756   -3.0123    0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0214   -2.4508    2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1111   -3.0609    1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839   -1.4027    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205   -2.1606   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0251   -0.5024   -0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7163   -0.2436   -2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9431    1.2087   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732   -0.4231   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8120    1.1074   -2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4856    0.7555    0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6589    2.9708    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0599    2.4999   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023    3.3286   -0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983    2.3376   -1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319    1.8235    1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6757    3.3642    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527    1.8799    1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463    3.3504    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815    2.4489   -2.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3097    2.0470   -2.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196    3.3827   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0430    0.6377   -1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8602   -1.9387    1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111   -1.3534    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224   -0.0426    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503   -0.3454   -2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389    0.3172   -2.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391   -1.2845   -1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963   -2.4300   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2701   -1.1931   -1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262   -2.6038   -1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538   -1.6496    2.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376   -3.0091    1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299   -3.5652    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320   -3.2746    2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9358   -1.3013    2.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4612   -2.0490    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8295   -1.0723   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3451    0.0699    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    0.2413    1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0635    0.8727   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280    1.8104   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372    1.6598    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287    3.3501   -0.6537 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
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 15 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 18  9  1  0
 27 20  1  0
 18 12  1  0
 29 14  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
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 21 61  1  0
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 22 64  1  0
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 23 66  1  0
 23 67  1  0
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 25 69  1  0
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 28 74  1  0
 29 75  1  0
 30 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3b,5a,7a)-14-Methylcholesta-9(11),24-diene-3,7-diol	Generator
(3Β,5α,7α)-14-methylcholesta-9(11),24-diene-3,7-diol	Generator

Chemical Formula

C₂₈H₄₆O₂

Average Molecular Weight

414.6636

Monoisotopic Molecular Weight

414.349780716

IUPAC Name

2,11,15-trimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-ene-5,9-diol

Traditional Name

2,11,15-trimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-ene-5,9-diol

CAS Registry Number

138523-61-2

SMILES

CC(CCC=C(C)C)C1CCC2(C)C3C(O)CC4CC(O)CCC4(C)C3=CCC12C

InChI Identifier

InChI=1S/C28H46O2/c1-18(2)8-7-9-19(3)22-11-15-28(6)25-23(12-14-27(22,28)5)26(4)13-10-21(29)16-20(26)17-24(25)30/h8,12,19-22,24-25,29-30H,7,9-11,13-17H2,1-6H3

InChI Key

GVYKPOLJSCOPHA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Health effect

Metabolic syndrome (HMDB: HMDB0041111)

Disposition

Biological location

Biofluid or Excreta

Urine (HMDB: HMDB0041111)

Tissue substructure

Cellular substructure

Membrane (HMDB: HMDB0041111)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041111)

Source

Endogenous

Endogenous (HMDB: HMDB0041111)

Plant

Plant (HMDB: HMDB0041111)

Animal

Animal (HMDB: HMDB0041111)

Exogenous

Food

Food (HMDB: HMDB0041111)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041111)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041111)

Cellular process

Cell signaling (HMDB: HMDB0041111)

Multicellular process

Inflammatory response (HMDB: HMDB0041111)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041111)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041111)

Nutrient

Nutrient (HMDB: HMDB0041111)

Molecular messenger

Signaling molecule (HMDB: HMDB0041111)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041111)

Emulsifier (HMDB: HMDB0041111)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0024 g/L	ALOGPS
logP	6.7	ALOGPS
logP	5.7	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	18.36	ChemAxon
pKa (Strongest Basic)	-0.44	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	4	ChemAxon
Refractivity	127.53 m³·mol⁻¹	ChemAxon
Polarizability	51.59 Å³	ChemAxon
Number of Rings	4	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]+	199.001	31661259
DarkChem	[M-H]-	191.498	31661259
DeepCCS	[M-2H]-	234.448	30932474
DeepCCS	[M+Na]+	209.679	30932474
AllCCS	[M+H]+	209.9	32859911
AllCCS	[M+H-H2O]+	207.8	32859911
AllCCS	[M+NH4]+	211.7	32859911
AllCCS	[M+Na]+	212.3	32859911
AllCCS	[M-H]-	209.2	32859911
AllCCS	[M+Na-2H]-	211.1	32859911
AllCCS	[M+HCOO]-	213.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol	CC(CCC=C(C)C)C1CCC2(C)C3C(O)CC4CC(O)CCC4(C)C3=CCC12C	3115.7	Standard polar	33892256
(3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol	CC(CCC=C(C)C)C1CCC2(C)C3C(O)CC4CC(O)CCC4(C)C3=CCC12C	3155.8	Standard non polar	33892256
(3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol	CC(CCC=C(C)C)C1CCC2(C)C3C(O)CC4CC(O)CCC4(C)C3=CCC12C	3426.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol,1TMS,isomer #1	CC(C)=CCCC(C)C1CCC2(C)C3C(=CCC12C)C1(C)CCC(O)CC1CC3O[Si](C)(C)C	3466.8	Semi standard non polar	33892256
(3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol,1TMS,isomer #2	CC(C)=CCCC(C)C1CCC2(C)C3C(=CCC12C)C1(C)CCC(O[Si](C)(C)C)CC1CC3O	3449.5	Semi standard non polar	33892256
(3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol,2TMS,isomer #1	CC(C)=CCCC(C)C1CCC2(C)C3C(=CCC12C)C1(C)CCC(O[Si](C)(C)C)CC1CC3O[Si](C)(C)C	3437.0	Semi standard non polar	33892256
(3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol,1TBDMS,isomer #1	CC(C)=CCCC(C)C1CCC2(C)C3C(=CCC12C)C1(C)CCC(O)CC1CC3O[Si](C)(C)C(C)(C)C	3699.2	Semi standard non polar	33892256
(3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol,1TBDMS,isomer #2	CC(C)=CCCC(C)C1CCC2(C)C3C(=CCC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)CC1CC3O	3675.3	Semi standard non polar	33892256
(3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol,2TBDMS,isomer #1	CC(C)=CCCC(C)C1CCC2(C)C3C(=CCC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)CC1CC3O[Si](C)(C)C(C)(C)C	3871.6	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,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-05tk-0019000000-aeb8760714380fd34cc4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol GC-MS (2 TMS) - 70eV, Positive	splash10-0006-3010690000-172e0885dec139ee8ab9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-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 - (3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol 10V, Positive-QTOF	splash10-00kb-0009200000-c5705e62bf4d13b4c982	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol 20V, Positive-QTOF	splash10-05ot-2029000000-1fb351d96e68f863a948	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol 40V, Positive-QTOF	splash10-0pvl-4139000000-e34b78312ae0a89bad29	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol 10V, Negative-QTOF	splash10-03di-0004900000-928e5588aa86a40264f8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol 20V, Negative-QTOF	splash10-03dj-0009800000-e504c0a4857fef1a1efa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol 40V, Negative-QTOF	splash10-001j-0019000000-155521062020221d5c0f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol 10V, Positive-QTOF	splash10-067i-9102300000-7691bb716ac81c2f2c4f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol 20V, Positive-QTOF	splash10-0aou-9022000000-c25200d85850545ff993	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol 40V, Positive-QTOF	splash10-0aov-9422000000-e07a77df862645d7e310	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol 10V, Negative-QTOF	splash10-03di-0000900000-324536fb6b1e1aa9b48c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol 20V, Negative-QTOF	splash10-03di-0000900000-324536fb6b1e1aa9b48c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol 40V, Negative-QTOF	splash10-03di-1004900000-296db2c8b7acac25d2cb	2021-09-22	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

FDB020993

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85624090

PDB ID

Not Available

ChEBI ID

Not Available

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 ]
Dietschy JM, Turley SD: Thematic review series: brain Lipids. Cholesterol metabolism in the central nervous system during early development and in the mature animal. J Lipid Res. 2004 Aug;45(8):1375-97. [PubMed:15254070 ]
O'Byrne SM, Blaner WS: Retinol and retinyl esters: biochemistry and physiology. J Lipid Res. 2013 Jul;54(7):1731-43. doi: 10.1194/jlr.R037648. Epub 2013 Apr 26. [PubMed:23625372 ]
(). 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.
Linda T. Welson (2006). Triglycerides and Cholesterol Research. Nova Science Publishers Inc..

Showing metabocard for (3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol (HMDB0041111)

MOL for HMDB0041111 ((3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol)

3D MOL for HMDB0041111 ((3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol)

3D SDF for HMDB0041111 ((3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol)

3D-SDF for HMDB0041111 ((3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol)

PDB for HMDB0041111 ((3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol)

3D PDB for HMDB0041111 ((3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol)

SMILES for HMDB0041111 ((3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol)

INCHI for HMDB0041111 ((3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol)

Structure for HMDB0041111 ((3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol)

3D Structure for HMDB0041111 ((3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra