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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:45:29 UTC

Update Date

2022-03-07 02:56:53 UTC

HMDB ID

HMDB0041112

Secondary Accession Numbers

HMDB41112

Metabolite Identification

Common Name

(3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol

Description

(3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Based on a literature review a small amount of articles have been published on (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol.

Structure

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


  Mrv0541 02241210242D          

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   -3.6041   -1.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0041112
     RDKit          3D
(3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol
 79 82  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241210242D          

 31 34  0  0  0  0            999 V2000
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 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041112

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O2/c1-18(2)19(3)8-9-20(4)23-11-15-29(7)26-24(12-14-28(23,29)6)27(5)13-10-22(30)16-21(27)17-25(26)31/h12,18,20-23,25-26,30-31H,3,8-11,13-17H2,1-2,4-7H3

> <INCHI_KEY>
XCSSKRDLJIUVCE-UHFFFAOYSA-N

> <FORMULA>
C29H48O2

> <MOLECULAR_WEIGHT>
428.6902

> <EXACT_MASS>
428.36543078

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
53.27102643300471

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.42

> <JCHEM_LOGP>
6.043544639

> <ALOGPS_LOGS>
-5.53

> <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>
131.01019999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041112
     RDKit          3D
(3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol
 79 82  0  0  0  0  0  0  0  0999 V2000
    4.6635    1.4181   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695    0.4979    0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351   -0.1271    1.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123    0.1071    1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416   -0.4711   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132   -2.0108    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599   -0.2339   -0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131   -0.9964   -2.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571   -0.7281   -2.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648    0.5758   -1.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3321    1.4917   -2.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562    0.3468   -1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240    0.5324    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0906    1.2905    0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454    1.9801   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3031    1.0494   -1.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351    1.8873   -2.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0142   -0.1436    1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539    0.5077    2.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7340   -1.6053    1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9514   -2.4647    1.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2258   -1.8187    1.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2667   -2.6210    1.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4352   -0.4319    1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3099   -0.1125    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4053    1.1286   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4551    0.9555   -1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150    0.1094   -2.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4213    0.1065    0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3010    1.0555    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6449   -1.3370    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4459    1.8796   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    1.8172   -0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0846    0.3722    2.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647   -1.1843    1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    1.2310    1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929   -0.1967    2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9461   -0.2161   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251   -2.4918    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6991   -2.3226   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569   -2.3108    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580   -0.7564   -0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6309   -0.6728   -2.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9044   -2.0843   -1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221   -1.5397   -2.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828   -0.7153   -3.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944    1.3956   -3.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676    2.5117   -2.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555    1.0498   -3.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968   -0.7746   -1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    1.4555    2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819    2.8490   -0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150    2.4486    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120    2.5865   -1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856    2.6129   -2.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6519    1.3177   -2.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4683    1.5491    2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8734   -0.0622    3.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711    0.3442    3.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468   -1.7854    2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760   -1.9423    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1084   -2.9640    0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7701   -3.3289    2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4048   -1.8785    3.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0425   -2.0438    1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5189    0.3438    2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3774   -0.3586    0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2255   -0.9699   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4233    1.3248   -0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9911    1.9768    0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723    1.9278   -1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6891    0.6440   -2.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6662    0.2506    2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3452    0.8774    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2522    0.9641   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0504    2.0827    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6161   -1.9692    1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6708   -1.4645    0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8516   -1.7181   -0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 13 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  2 29  1  0
 29 30  1  0
 29 31  1  0
 16  7  1  0
 25 18  1  0
 16 10  1  0
 27 12  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  6 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
 12 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  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  -2.156   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.728  -3.698   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.394  -4.468   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.064  -3.698   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.064  -2.156   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.394  -1.388   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.731  -4.468   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.400  -3.698   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.400  -2.156   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.731  -1.388   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.072  -1.388   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.072   0.145   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.400   0.911   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.731   0.145   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.385  -1.861   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.281  -0.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.385   0.615   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.063  -4.468   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.064  -4.468   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.072   1.686   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.072  -2.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.385   2.156   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.049   2.927   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.720   2.927   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.056   2.156   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.392   2.927   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.728   2.156   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.392   4.468   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.063   2.927   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.728   0.615   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.064  -0.615   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   31                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   19                                                  
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   21                                             
CONECT   12   11   13   17   20                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   22                                                  
CONECT   18    2                                                            
CONECT   19    8                                                            
CONECT   20   12                                                            
CONECT   21   11                                                            
CONECT   22   17   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   29   30                                                  
CONECT   28   26                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31    5                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0041112
HETATM    1  C1  UNL     1       4.663   1.418  -0.060  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.969   0.498   0.821  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.935  -0.127   1.669  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.512   0.107   1.213  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.142  -0.471  -0.080  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.313  -2.011   0.003  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.860  -0.234  -0.725  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.813  -0.996  -2.054  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.557  -0.728  -2.511  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.965   0.576  -1.858  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.332   1.492  -3.000  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.156   0.347  -1.025  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.024   0.532   0.433  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.091   1.290   0.918  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.145   1.980  -0.031  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.303   1.049  -1.126  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.135   1.887  -2.072  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.014  -0.144   1.297  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.154   0.508   2.635  1.00  0.00           C  
HETATM   20  C20 UNL     1      -2.734  -1.605   1.529  1.00  0.00           C  
HETATM   21  C21 UNL     1      -3.951  -2.465   1.504  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.226  -1.819   1.937  1.00  0.00           C  
HETATM   23  O1  UNL     1      -6.267  -2.621   1.405  1.00  0.00           O  
HETATM   24  C23 UNL     1      -5.435  -0.432   1.378  1.00  0.00           C  
HETATM   25  C24 UNL     1      -4.310  -0.112   0.476  1.00  0.00           C  
HETATM   26  C25 UNL     1      -4.405   1.129  -0.330  1.00  0.00           C  
HETATM   27  C26 UNL     1      -3.455   0.956  -1.529  1.00  0.00           C  
HETATM   28  O2  UNL     1      -4.115   0.109  -2.415  1.00  0.00           O  
HETATM   29  C27 UNL     1       6.421   0.106   0.929  1.00  0.00           C  
HETATM   30  C28 UNL     1       7.301   1.056   0.175  1.00  0.00           C  
HETATM   31  C29 UNL     1       6.645  -1.337   0.632  1.00  0.00           C  
HETATM   32  H1  UNL     1       5.446   1.880  -0.694  1.00  0.00           H  
HETATM   33  H2  UNL     1       3.685   1.817  -0.232  1.00  0.00           H  
HETATM   34  H3  UNL     1       4.085   0.372   2.690  1.00  0.00           H  
HETATM   35  H4  UNL     1       4.165  -1.184   1.916  1.00  0.00           H  
HETATM   36  H5  UNL     1       2.430   1.231   1.235  1.00  0.00           H  
HETATM   37  H6  UNL     1       1.893  -0.197   2.081  1.00  0.00           H  
HETATM   38  H7  UNL     1       2.946  -0.216  -0.804  1.00  0.00           H  
HETATM   39  H8  UNL     1       1.325  -2.492   0.128  1.00  0.00           H  
HETATM   40  H9  UNL     1       2.699  -2.323  -0.984  1.00  0.00           H  
HETATM   41  H10 UNL     1       3.057  -2.311   0.731  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.058  -0.756  -0.113  1.00  0.00           H  
HETATM   43  H12 UNL     1       1.631  -0.673  -2.731  1.00  0.00           H  
HETATM   44  H13 UNL     1       0.904  -2.084  -1.812  1.00  0.00           H  
HETATM   45  H14 UNL     1      -1.222  -1.540  -2.135  1.00  0.00           H  
HETATM   46  H15 UNL     1      -0.683  -0.715  -3.617  1.00  0.00           H  
HETATM   47  H16 UNL     1      -0.594   1.396  -3.852  1.00  0.00           H  
HETATM   48  H17 UNL     1      -1.568   2.512  -2.730  1.00  0.00           H  
HETATM   49  H18 UNL     1      -2.255   1.050  -3.434  1.00  0.00           H  
HETATM   50  H19 UNL     1      -2.397  -0.775  -1.106  1.00  0.00           H  
HETATM   51  H20 UNL     1      -0.957   1.455   2.003  1.00  0.00           H  
HETATM   52  H21 UNL     1      -0.682   2.849  -0.518  1.00  0.00           H  
HETATM   53  H22 UNL     1       0.615   2.449   0.566  1.00  0.00           H  
HETATM   54  H23 UNL     1       1.812   2.587  -1.499  1.00  0.00           H  
HETATM   55  H24 UNL     1       0.486   2.613  -2.649  1.00  0.00           H  
HETATM   56  H25 UNL     1       1.652   1.318  -2.859  1.00  0.00           H  
HETATM   57  H26 UNL     1      -3.468   1.549   2.609  1.00  0.00           H  
HETATM   58  H27 UNL     1      -3.873  -0.062   3.257  1.00  0.00           H  
HETATM   59  H28 UNL     1      -2.171   0.344   3.162  1.00  0.00           H  
HETATM   60  H29 UNL     1      -2.147  -1.785   2.449  1.00  0.00           H  
HETATM   61  H30 UNL     1      -2.076  -1.942   0.679  1.00  0.00           H  
HETATM   62  H31 UNL     1      -4.108  -2.964   0.506  1.00  0.00           H  
HETATM   63  H32 UNL     1      -3.770  -3.329   2.205  1.00  0.00           H  
HETATM   64  H33 UNL     1      -5.405  -1.878   3.044  1.00  0.00           H  
HETATM   65  H34 UNL     1      -7.043  -2.044   1.140  1.00  0.00           H  
HETATM   66  H35 UNL     1      -5.519   0.344   2.169  1.00  0.00           H  
HETATM   67  H36 UNL     1      -6.377  -0.359   0.789  1.00  0.00           H  
HETATM   68  H37 UNL     1      -4.226  -0.970  -0.258  1.00  0.00           H  
HETATM   69  H38 UNL     1      -5.423   1.325  -0.666  1.00  0.00           H  
HETATM   70  H39 UNL     1      -3.991   1.977   0.251  1.00  0.00           H  
HETATM   71  H40 UNL     1      -3.372   1.928  -1.987  1.00  0.00           H  
HETATM   72  H41 UNL     1      -4.689   0.644  -2.998  1.00  0.00           H  
HETATM   73  H42 UNL     1       6.666   0.251   2.021  1.00  0.00           H  
HETATM   74  H43 UNL     1       8.345   0.877   0.542  1.00  0.00           H  
HETATM   75  H44 UNL     1       7.252   0.964  -0.911  1.00  0.00           H  
HETATM   76  H45 UNL     1       7.050   2.083   0.545  1.00  0.00           H  
HETATM   77  H46 UNL     1       6.616  -1.969   1.566  1.00  0.00           H  
HETATM   78  H47 UNL     1       7.671  -1.464   0.190  1.00  0.00           H  
HETATM   79  H48 UNL     1       5.852  -1.718  -0.023  1.00  0.00           H  
CONECT    1    2    2   32   33
CONECT    2    3   29
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6    7   38
CONECT    6   39   40   41
CONECT    7    8   16   42
CONECT    8    9   43   44
CONECT    9   10   45   46
CONECT   10   11   12   16
CONECT   11   47   48   49
CONECT   12   13   27   50
CONECT   13   14   14   18
CONECT   14   15   51
CONECT   15   16   52   53
CONECT   16   17
CONECT   17   54   55   56
CONECT   18   19   20   25
CONECT   19   57   58   59
CONECT   20   21   60   61
CONECT   21   22   62   63
CONECT   22   23   24   64
CONECT   23   65
CONECT   24   25   66   67
CONECT   25   26   68
CONECT   26   27   69   70
CONECT   27   28   71
CONECT   28   72
CONECT   29   30   31   73
CONECT   30   74   75   76
CONECT   31   77   78   79
END

HMDB0041112
     RDKit          3D
(3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol
 79 82  0  0  0  0  0  0  0  0999 V2000
    4.6635    1.4181   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695    0.4979    0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351   -0.1271    1.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123    0.1071    1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416   -0.4711   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132   -2.0108    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599   -0.2339   -0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131   -0.9964   -2.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571   -0.7281   -2.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648    0.5758   -1.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3321    1.4917   -2.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562    0.3468   -1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240    0.5324    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0906    1.2905    0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454    1.9801   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3031    1.0494   -1.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351    1.8873   -2.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0142   -0.1436    1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539    0.5077    2.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7340   -1.6053    1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9514   -2.4647    1.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2258   -1.8187    1.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2667   -2.6210    1.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4352   -0.4319    1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3099   -0.1125    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4053    1.1286   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4551    0.9555   -1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150    0.1094   -2.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4213    0.1065    0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3010    1.0555    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6449   -1.3370    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4459    1.8796   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    1.8172   -0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0846    0.3722    2.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647   -1.1843    1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    1.2310    1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929   -0.1967    2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9461   -0.2161   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251   -2.4918    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6991   -2.3226   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569   -2.3108    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580   -0.7564   -0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6309   -0.6728   -2.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9044   -2.0843   -1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221   -1.5397   -2.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828   -0.7153   -3.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944    1.3956   -3.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676    2.5117   -2.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555    1.0498   -3.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968   -0.7746   -1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    1.4555    2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819    2.8490   -0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150    2.4486    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120    2.5865   -1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856    2.6129   -2.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6519    1.3177   -2.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4683    1.5491    2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8734   -0.0622    3.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711    0.3442    3.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468   -1.7854    2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760   -1.9423    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1084   -2.9640    0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7701   -3.3289    2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4048   -1.8785    3.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0425   -2.0438    1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5189    0.3438    2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3774   -0.3586    0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2255   -0.9699   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4233    1.3248   -0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9911    1.9768    0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723    1.9278   -1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6891    0.6440   -2.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6662    0.2506    2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3452    0.8774    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2522    0.9641   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0504    2.0827    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6161   -1.9692    1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6708   -1.4645    0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8516   -1.7181   -0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 13 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  2 29  1  0
 29 30  1  0
 29 31  1  0
 16  7  1  0
 25 18  1  0
 16 10  1  0
 27 12  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  6 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
 12 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3a,5a,7a)-14-Methylergosta-9(11),24(28)-dien-3,7-diol	Generator
(3Α,5α,7α)-14-methylergosta-9(11),24(28)-dien-3,7-diol	Generator

Chemical Formula

C₂₉H₄₈O₂

Average Molecular Weight

428.6902

Monoisotopic Molecular Weight

428.36543078

IUPAC Name

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

CAS Registry Number

138504-34-4

SMILES

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

InChI Identifier

InChI=1S/C29H48O2/c1-18(2)19(3)8-9-20(4)23-11-15-29(7)26-24(12-14-28(23,29)6)27(5)13-10-22(30)16-21(27)17-25(26)31/h12,18,20-23,25-26,30-31H,3,8-11,13-17H2,1-2,4-7H3

InChI Key

XCSSKRDLJIUVCE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
7-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
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

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0041112)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0041112)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041112)

Source

Endogenous

Endogenous (HMDB: HMDB0041112)

Plant

Plant (HMDB: HMDB0041112)

Animal

Animal (HMDB: HMDB0041112)

Exogenous

Food

Food (HMDB: HMDB0041112)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Exogenous (HMDB: HMDB0041112)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0041112)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0041112)

Lipid metabolism pathway (HMDB: HMDB0041112)

Cellular process

Cell signaling (HMDB: HMDB0041112)

Biochemical process

Lipid transport (HMDB: HMDB0041112)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041112)

Molecular messenger

Signaling molecule (HMDB: HMDB0041112)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041112)

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	0.0013 g/L	ALOGPS
logP	6.42	ALOGPS
logP	6.04	ChemAxon
logS	-5.5	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	5	ChemAxon
Refractivity	131.01 m³·mol⁻¹	ChemAxon
Polarizability	53.27 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]+	201.587	31661259
DarkChem	[M-H]-	194.69	31661259
DeepCCS	[M-2H]-	236.749	30932474
DeepCCS	[M+Na]+	211.977	30932474
AllCCS	[M+H]+	211.9	32859911
AllCCS	[M+H-H2O]+	210.0	32859911
AllCCS	[M+NH4]+	213.6	32859911
AllCCS	[M+Na]+	214.1	32859911
AllCCS	[M-H]-	209.4	32859911
AllCCS	[M+Na-2H]-	211.6	32859911
AllCCS	[M+HCOO]-	214.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol	CC(C)C(=C)CCC(C)C1CCC2(C)C3C(O)CC4CC(O)CCC4(C)C3=CCC12C	3095.7	Standard polar	33892256
(3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol	CC(C)C(=C)CCC(C)C1CCC2(C)C3C(O)CC4CC(O)CCC4(C)C3=CCC12C	3203.1	Standard non polar	33892256
(3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol	CC(C)C(=C)CCC(C)C1CCC2(C)C3C(O)CC4CC(O)CCC4(C)C3=CCC12C	3443.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol,1TMS,isomer #1	C=C(CCC(C)C1CCC2(C)C3C(=CCC12C)C1(C)CCC(O)CC1CC3O[Si](C)(C)C)C(C)C	3514.0	Semi standard non polar	33892256
(3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol,1TMS,isomer #2	C=C(CCC(C)C1CCC2(C)C3C(=CCC12C)C1(C)CCC(O[Si](C)(C)C)CC1CC3O)C(C)C	3494.5	Semi standard non polar	33892256
(3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol,2TMS,isomer #1	C=C(CCC(C)C1CCC2(C)C3C(=CCC12C)C1(C)CCC(O[Si](C)(C)C)CC1CC3O[Si](C)(C)C)C(C)C	3501.3	Semi standard non polar	33892256
(3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol,1TBDMS,isomer #1	C=C(CCC(C)C1CCC2(C)C3C(=CCC12C)C1(C)CCC(O)CC1CC3O[Si](C)(C)C(C)(C)C)C(C)C	3743.3	Semi standard non polar	33892256
(3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol,1TBDMS,isomer #2	C=C(CCC(C)C1CCC2(C)C3C(=CCC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)CC1CC3O)C(C)C	3715.9	Semi standard non polar	33892256
(3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol,2TBDMS,isomer #1	C=C(CCC(C)C1CCC2(C)C3C(=CCC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)CC1CC3O[Si](C)(C)C(C)(C)C)C(C)C	3928.1	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 - (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03yj-1119400000-eb67b6ae83a35d08c456	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol GC-MS (2 TMS) - 70eV, Positive	splash10-0a4i-2010590000-5af5aff1f5048cb81eb8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-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 - (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol 10V, Positive-QTOF	splash10-03fr-0005900000-229db76c0c47310479a6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol 20V, Positive-QTOF	splash10-01u0-4039400000-6e244b3fdc62816580aa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol 40V, Positive-QTOF	splash10-001i-8049100000-ee5fd6d366c83a3c6d10	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol 10V, Negative-QTOF	splash10-004i-0000900000-75b0d4ca930548c58cc0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol 20V, Negative-QTOF	splash10-056r-0000900000-babef958fdf80d7832bf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol 40V, Negative-QTOF	splash10-03dj-2009500000-f8bf7dbfe1822e010417	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol 10V, Negative-QTOF	splash10-004i-0000900000-08c8d00e3f1ae63a05c9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol 20V, Negative-QTOF	splash10-004i-0000900000-1299117906d726c77a71	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol 40V, Negative-QTOF	splash10-004i-0003900000-bece53934f929acc06b9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol 10V, Positive-QTOF	splash10-001i-9102200000-6246b8f12ca0ecd78bdb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol 20V, Positive-QTOF	splash10-0a4i-9110000000-c29a3c6b6769c7b9b043	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol 40V, Positive-QTOF	splash10-05o0-9300000000-f75349bc22a41dd856e7	2021-09-24	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

FDB020994

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

85623761

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 ]
(). 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 (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol (HMDB0041112)

MOL for HMDB0041112 ((3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol)

3D MOL for HMDB0041112 ((3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol)

3D SDF for HMDB0041112 ((3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol)

3D-SDF for HMDB0041112 ((3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol)

PDB for HMDB0041112 ((3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol)

3D PDB for HMDB0041112 ((3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol)

SMILES for HMDB0041112 ((3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol)

INCHI for HMDB0041112 ((3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol)

Structure for HMDB0041112 ((3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol)

3D Structure for HMDB0041112 ((3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra