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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:24 UTC

Update Date

2022-03-07 02:53:30 UTC

HMDB ID

HMDB0032875

Secondary Accession Numbers

HMDB32875

Metabolite Identification

Common Name

3,5,9-Trihydroxyergost-7-en-6-one

Description

3,5,9-Trihydroxyergost-7-en-6-one 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. 3,5,9-Trihydroxyergost-7-en-6-one 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 02241212052D          

 32 35  0  0  0  0            999 V2000
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M  END

HMDB0032875
     RDKit          3D
3,5,9-Trihydroxyergost-7-en-6-one
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M  END


  Mrv0541 02241212052D          

 32 35  0  0  0  0            999 V2000
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032875

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(C)CCC(C)C1CCC2C3=CC(=O)C4(O)CC(O)CCC4(C)C3(O)CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h15,17-22,29,31-32H,7-14,16H2,1-6H3

> <INCHI_KEY>
WNCDXWLLIJDSNA-UHFFFAOYSA-N

> <FORMULA>
C28H46O4

> <MOLECULAR_WEIGHT>
446.6624

> <EXACT_MASS>
446.33960996

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
53.21374122423636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5,6-dimethylheptan-2-yl)-1,5,7-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
5.012791296

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.793986270026089

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.477971676706655

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7340581834503643

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
128.53959999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(5,6-dimethylheptan-2-yl)-1,5,7-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032875
     RDKit          3D
3,5,9-Trihydroxyergost-7-en-6-one
 78 81  0  0  0  0  0  0  0  0999 V2000
    6.7205    0.5835   -1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4805    0.8166    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7901    1.2398    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0138   -0.4195    0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7881   -0.0905    2.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7948   -1.0389    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6780   -0.0248    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943   -0.5626   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537   -0.9266   -1.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912    0.3514   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1174    0.4761    1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212    1.1374    1.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    1.0098    0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945    0.5899    0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629    1.5209    1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4506    1.2155    1.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1304    1.9856    2.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1067   -0.0248    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630   -0.9519    1.9046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5301    0.1790    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6932    0.8592   -0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4199    0.1170   -1.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3928    1.2615   -1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4142    0.1129   -1.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485   -0.6232   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7366   -2.0496   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548   -0.7234    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9495   -1.3834    1.5138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9545   -1.5908   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524   -1.3475   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754    0.0013   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809    0.3209   -1.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9696   -0.4580   -1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8112    0.8501   -1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5305    1.2239   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814    1.6392    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    1.5855    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2556    0.3926    1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6173    2.0685    1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8707   -1.1414    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3342   -0.9838    2.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1935    0.8142    2.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7944    0.0925    2.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0559   -1.3842   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269   -1.9217    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0283    0.8795   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    0.2667    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034   -1.5284    0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -0.0688   -2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648   -1.1334   -2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980   -1.7740   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065    1.3804   -0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9037    1.1037    1.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774   -0.5106    1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    2.2378    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8365    0.7449    2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865    1.9658   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7043    2.5123    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9307   -1.4144    1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0383    0.7088    1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0078   -0.8226    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2802    1.7963   -0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7915    0.7754   -2.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6021    1.5540   -2.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0124    2.1508   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7455   -0.5505   -2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4546    0.5458   -1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1896   -2.4283   -1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725   -2.7130    0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8101   -2.0510   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810   -2.2812    1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737   -2.6462   -0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450   -1.3383   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947   -1.3780    1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006   -2.1831   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926    0.9226   -2.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383    1.0249   -2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5293   -0.5459   -2.5823 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  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 10  1  0
 31 13  1  0
 27 14  1  0
 25 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
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 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 15 58  1  0
 19 59  1  0
 20 60  1  0
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 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
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 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  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      -6.968  -0.758   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.633   0.011   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.299  -0.758   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.147   3.812   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.237   2.724   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.723   3.122   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.121   4.608   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.139   3.084   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.300   1.551   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.632   2.321   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.967   1.551   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.967   0.011   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.967  -1.631   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.552   4.580   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.640   3.492   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.165   2.026   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.071   0.781   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.165  -0.463   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.300   0.011   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.632  -0.758   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.632  -2.298   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.967  -3.068   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.967  -4.608   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.413   0.545   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.811   2.026   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.300   2.432   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -8.300  -3.068   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.968  -2.298   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.633  -3.068   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.299  -2.298   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.299  -3.838   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.299   0.781   0.000  0.00  0.00           C+0
CONECT    1    2   28                                                       
CONECT    2    1    3                                                       
CONECT    3    2   12   30   32                                             
CONECT    4    5   15                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   25                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    8   10   16   19                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    3   11   13   20                                             
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15    4   14   16                                                  
CONECT   16    9   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19    9   18   20                                                  
CONECT   20   12   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25    6   24   26                                                  
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28    1   27   29                                                  
CONECT   29   28   30                                                       
CONECT   30    3   22   29   31                                             
CONECT   31   30                                                            
CONECT   32    3                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0032875
HETATM    1  C1  UNL     1       6.721   0.583  -1.295  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.481   0.817   0.175  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.790   1.240   0.836  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.014  -0.419   0.870  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.788  -0.091   2.349  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.795  -1.039   0.233  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.678  -0.025   0.275  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.394  -0.563  -0.325  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.654  -0.927  -1.731  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.291   0.351  -0.020  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.117   0.476   1.476  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.221   1.137   1.610  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.898   1.010   0.264  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.294   0.590   0.532  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.063   1.521   1.073  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.451   1.216   1.379  1.00  0.00           C  
HETATM   17  O1  UNL     1      -5.130   1.986   2.085  1.00  0.00           O  
HETATM   18  C17 UNL     1      -5.107  -0.025   0.859  1.00  0.00           C  
HETATM   19  O2  UNL     1      -5.063  -0.952   1.905  1.00  0.00           O  
HETATM   20  C18 UNL     1      -6.530   0.179   0.462  1.00  0.00           C  
HETATM   21  C19 UNL     1      -6.693   0.859  -0.865  1.00  0.00           C  
HETATM   22  O3  UNL     1      -7.420   0.117  -1.784  1.00  0.00           O  
HETATM   23  C20 UNL     1      -5.393   1.262  -1.476  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.414   0.113  -1.540  1.00  0.00           C  
HETATM   25  C22 UNL     1      -4.249  -0.623  -0.258  1.00  0.00           C  
HETATM   26  C23 UNL     1      -4.737  -2.050  -0.495  1.00  0.00           C  
HETATM   27  C24 UNL     1      -2.855  -0.723   0.263  1.00  0.00           C  
HETATM   28  O4  UNL     1      -2.950  -1.383   1.514  1.00  0.00           O  
HETATM   29  C25 UNL     1      -1.955  -1.591  -0.590  1.00  0.00           C  
HETATM   30  C26 UNL     1      -0.552  -1.348  -0.110  1.00  0.00           C  
HETATM   31  C27 UNL     1      -0.075   0.001  -0.492  1.00  0.00           C  
HETATM   32  C28 UNL     1      -0.281   0.321  -1.963  1.00  0.00           C  
HETATM   33  H1  UNL     1       6.970  -0.458  -1.520  1.00  0.00           H  
HETATM   34  H2  UNL     1       5.811   0.850  -1.876  1.00  0.00           H  
HETATM   35  H3  UNL     1       7.530   1.224  -1.696  1.00  0.00           H  
HETATM   36  H4  UNL     1       5.781   1.639   0.307  1.00  0.00           H  
HETATM   37  H5  UNL     1       8.505   1.585   0.063  1.00  0.00           H  
HETATM   38  H6  UNL     1       8.256   0.393   1.368  1.00  0.00           H  
HETATM   39  H7  UNL     1       7.617   2.068   1.543  1.00  0.00           H  
HETATM   40  H8  UNL     1       6.871  -1.141   0.884  1.00  0.00           H  
HETATM   41  H9  UNL     1       5.334  -0.984   2.859  1.00  0.00           H  
HETATM   42  H10 UNL     1       5.193   0.814   2.492  1.00  0.00           H  
HETATM   43  H11 UNL     1       6.794   0.093   2.777  1.00  0.00           H  
HETATM   44  H12 UNL     1       5.056  -1.384  -0.769  1.00  0.00           H  
HETATM   45  H13 UNL     1       4.527  -1.922   0.882  1.00  0.00           H  
HETATM   46  H14 UNL     1       4.028   0.879  -0.269  1.00  0.00           H  
HETATM   47  H15 UNL     1       3.581   0.267   1.340  1.00  0.00           H  
HETATM   48  H16 UNL     1       2.203  -1.528   0.235  1.00  0.00           H  
HETATM   49  H17 UNL     1       3.166  -0.069  -2.222  1.00  0.00           H  
HETATM   50  H18 UNL     1       1.765  -1.133  -2.363  1.00  0.00           H  
HETATM   51  H19 UNL     1       3.398  -1.774  -1.837  1.00  0.00           H  
HETATM   52  H20 UNL     1       1.506   1.380  -0.393  1.00  0.00           H  
HETATM   53  H21 UNL     1       1.904   1.104   1.961  1.00  0.00           H  
HETATM   54  H22 UNL     1       1.177  -0.511   1.987  1.00  0.00           H  
HETATM   55  H23 UNL     1      -0.036   2.238   1.768  1.00  0.00           H  
HETATM   56  H24 UNL     1      -0.837   0.745   2.444  1.00  0.00           H  
HETATM   57  H25 UNL     1      -0.887   1.966  -0.300  1.00  0.00           H  
HETATM   58  H26 UNL     1      -2.704   2.512   1.303  1.00  0.00           H  
HETATM   59  H27 UNL     1      -5.931  -1.414   1.982  1.00  0.00           H  
HETATM   60  H28 UNL     1      -7.038   0.709   1.269  1.00  0.00           H  
HETATM   61  H29 UNL     1      -7.008  -0.823   0.378  1.00  0.00           H  
HETATM   62  H30 UNL     1      -7.280   1.796  -0.690  1.00  0.00           H  
HETATM   63  H31 UNL     1      -7.792   0.775  -2.448  1.00  0.00           H  
HETATM   64  H32 UNL     1      -5.602   1.554  -2.537  1.00  0.00           H  
HETATM   65  H33 UNL     1      -5.012   2.151  -0.977  1.00  0.00           H  
HETATM   66  H34 UNL     1      -4.746  -0.550  -2.389  1.00  0.00           H  
HETATM   67  H35 UNL     1      -3.455   0.546  -1.886  1.00  0.00           H  
HETATM   68  H36 UNL     1      -4.190  -2.428  -1.399  1.00  0.00           H  
HETATM   69  H37 UNL     1      -4.473  -2.713   0.340  1.00  0.00           H  
HETATM   70  H38 UNL     1      -5.810  -2.051  -0.759  1.00  0.00           H  
HETATM   71  H39 UNL     1      -2.581  -2.281   1.492  1.00  0.00           H  
HETATM   72  H40 UNL     1      -2.274  -2.646  -0.443  1.00  0.00           H  
HETATM   73  H41 UNL     1      -2.145  -1.338  -1.629  1.00  0.00           H  
HETATM   74  H42 UNL     1      -0.595  -1.378   1.016  1.00  0.00           H  
HETATM   75  H43 UNL     1       0.101  -2.183  -0.400  1.00  0.00           H  
HETATM   76  H44 UNL     1       0.593   0.923  -2.336  1.00  0.00           H  
HETATM   77  H45 UNL     1      -1.138   1.025  -2.093  1.00  0.00           H  
HETATM   78  H46 UNL     1      -0.529  -0.546  -2.582  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4   36
CONECT    3   37   38   39
CONECT    4    5    6   40
CONECT    5   41   42   43
CONECT    6    7   44   45
CONECT    7    8   46   47
CONECT    8    9   10   48
CONECT    9   49   50   51
CONECT   10   11   31   52
CONECT   11   12   53   54
CONECT   12   13   55   56
CONECT   13   14   31   57
CONECT   14   15   15   27
CONECT   15   16   58
CONECT   16   17   17   18
CONECT   18   19   20   25
CONECT   19   59
CONECT   20   21   60   61
CONECT   21   22   23   62
CONECT   22   63
CONECT   23   24   64   65
CONECT   24   25   66   67
CONECT   25   26   27
CONECT   26   68   69   70
CONECT   27   28   29
CONECT   28   71
CONECT   29   30   72   73
CONECT   30   31   74   75
CONECT   31   32
CONECT   32   76   77   78
END

HMDB0032875
     RDKit          3D
3,5,9-Trihydroxyergost-7-en-6-one
 78 81  0  0  0  0  0  0  0  0999 V2000
    6.7205    0.5835   -1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4805    0.8166    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7901    1.2398    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0138   -0.4195    0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7881   -0.0905    2.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7948   -1.0389    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6780   -0.0248    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943   -0.5626   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537   -0.9266   -1.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912    0.3514   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1174    0.4761    1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212    1.1374    1.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    1.0098    0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945    0.5899    0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629    1.5209    1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4506    1.2155    1.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1304    1.9856    2.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1067   -0.0248    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630   -0.9519    1.9046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5301    0.1790    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6932    0.8592   -0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4199    0.1170   -1.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3928    1.2615   -1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4142    0.1129   -1.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485   -0.6232   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7366   -2.0496   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548   -0.7234    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9495   -1.3834    1.5138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9545   -1.5908   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524   -1.3475   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754    0.0013   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809    0.3209   -1.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9696   -0.4580   -1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8112    0.8501   -1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5305    1.2239   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814    1.6392    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    1.5855    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2556    0.3926    1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6173    2.0685    1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8707   -1.1414    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3342   -0.9838    2.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1935    0.8142    2.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7944    0.0925    2.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0559   -1.3842   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269   -1.9217    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0283    0.8795   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    0.2667    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034   -1.5284    0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -0.0688   -2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648   -1.1334   -2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980   -1.7740   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065    1.3804   -0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9037    1.1037    1.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774   -0.5106    1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    2.2378    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8365    0.7449    2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865    1.9658   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7043    2.5123    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9307   -1.4144    1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0383    0.7088    1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0078   -0.8226    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2802    1.7963   -0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7915    0.7754   -2.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6021    1.5540   -2.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0124    2.1508   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7455   -0.5505   -2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4546    0.5458   -1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1896   -2.4283   -1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725   -2.7130    0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8101   -2.0510   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810   -2.2812    1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737   -2.6462   -0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450   -1.3383   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947   -1.3780    1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006   -2.1831   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926    0.9226   -2.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383    1.0249   -2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5293   -0.5459   -2.5823 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  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
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 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 10  1  0
 31 13  1  0
 27 14  1  0
 25 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
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 15 58  1  0
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 32 77  1  0
 32 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,5,9-Trihydroxy-24-methylcholest-7-en-6-one	HMDB

Chemical Formula

C₂₈H₄₆O₄

Average Molecular Weight

446.6624

Monoisotopic Molecular Weight

446.33960996

IUPAC Name

14-(5,6-dimethylheptan-2-yl)-1,5,7-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

Traditional Name

14-(5,6-dimethylheptan-2-yl)-1,5,7-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

CAS Registry Number

211486-13-4

SMILES

CC(C)C(C)CCC(C)C1CCC2C3=CC(=O)C4(O)CC(O)CCC4(C)C3(O)CCC12C

InChI Identifier

InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h15,17-22,29,31-32H,7-14,16H2,1-6H3

InChI Key

WNCDXWLLIJDSNA-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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0032875)
Cell membrane (HMDB: HMDB0032875)

Biofluid or Excreta

Urine (HMDB: HMDB0032875)

Tissue substructure

Hepatic tissue (HMDB: HMDB0032875)

Cellular substructure

Extracellular (HMDB: HMDB0032875)
Membrane (HMDB: HMDB0032875)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032875)

Source

Endogenous

Endogenous (HMDB: HMDB0032875)

Plant

Plant (HMDB: HMDB0032875)

Animal

Animal (HMDB: HMDB0032875)

Exogenous

Food

Food (HMDB: HMDB0032875)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0032875)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0032875)

Cellular process

Cell signaling (HMDB: HMDB0032875)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0032875)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0032875)

Nutrient

Nutrient (HMDB: HMDB0032875)

Molecular messenger

Signaling molecule (HMDB: HMDB0032875)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032875)

Emulsifier (HMDB: HMDB0032875)

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	0.0028 g/L	ALOGPS
logP	4.3	ALOGPS
logP	5.01	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	12.48	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	128.54 m³·mol⁻¹	ChemAxon
Polarizability	53.21 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]+	201.517	31661259
DarkChem	[M-H]-	197.354	31661259
DeepCCS	[M-2H]-	239.555	30932474
DeepCCS	[M+Na]+	214.783	30932474
AllCCS	[M+H]+	210.8	32859911
AllCCS	[M+H-H2O]+	208.9	32859911
AllCCS	[M+NH4]+	212.5	32859911
AllCCS	[M+Na]+	213.0	32859911
AllCCS	[M-H]-	210.1	32859911
AllCCS	[M+Na-2H]-	212.4	32859911
AllCCS	[M+HCOO]-	215.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,5,9-Trihydroxyergost-7-en-6-one	CC(C)C(C)CCC(C)C1CCC2C3=CC(=O)C4(O)CC(O)CCC4(C)C3(O)CCC12C	3714.9	Standard polar	33892256
3,5,9-Trihydroxyergost-7-en-6-one	CC(C)C(C)CCC(C)C1CCC2C3=CC(=O)C4(O)CC(O)CCC4(C)C3(O)CCC12C	3236.6	Standard non polar	33892256
3,5,9-Trihydroxyergost-7-en-6-one	CC(C)C(C)CCC(C)C1CCC2C3=CC(=O)C4(O)CC(O)CCC4(C)C3(O)CCC12C	3610.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,5,9-Trihydroxyergost-7-en-6-one,1TMS,isomer #1	CC(C)C(C)CCC(C)C1CCC2C3=CC(=O)C4(O[Si](C)(C)C)CC(O)CCC4(C)C3(O)CCC21C	3787.4	Semi standard non polar	33892256
3,5,9-Trihydroxyergost-7-en-6-one,1TMS,isomer #2	CC(C)C(C)CCC(C)C1CCC2C3=CC(=O)C4(O)CC(O[Si](C)(C)C)CCC4(C)C3(O)CCC21C	3799.2	Semi standard non polar	33892256
3,5,9-Trihydroxyergost-7-en-6-one,1TMS,isomer #3	CC(C)C(C)CCC(C)C1CCC2C3=CC(=O)C4(O)CC(O)CCC4(C)C3(O[Si](C)(C)C)CCC21C	3782.3	Semi standard non polar	33892256
3,5,9-Trihydroxyergost-7-en-6-one,2TMS,isomer #1	CC(C)C(C)CCC(C)C1CCC2C3=CC(=O)C4(O[Si](C)(C)C)CC(O[Si](C)(C)C)CCC4(C)C3(O)CCC21C	3821.8	Semi standard non polar	33892256
3,5,9-Trihydroxyergost-7-en-6-one,2TMS,isomer #2	CC(C)C(C)CCC(C)C1CCC2C3=CC(=O)C4(O[Si](C)(C)C)CC(O)CCC4(C)C3(O[Si](C)(C)C)CCC21C	3727.1	Semi standard non polar	33892256
3,5,9-Trihydroxyergost-7-en-6-one,2TMS,isomer #3	CC(C)C(C)CCC(C)C1CCC2C3=CC(=O)C4(O)CC(O[Si](C)(C)C)CCC4(C)C3(O[Si](C)(C)C)CCC21C	3777.4	Semi standard non polar	33892256
3,5,9-Trihydroxyergost-7-en-6-one,3TMS,isomer #1	CC(C)C(C)CCC(C)C1CCC2C3=CC(=O)C4(O[Si](C)(C)C)CC(O[Si](C)(C)C)CCC4(C)C3(O[Si](C)(C)C)CCC21C	3686.1	Semi standard non polar	33892256
3,5,9-Trihydroxyergost-7-en-6-one,1TBDMS,isomer #1	CC(C)C(C)CCC(C)C1CCC2C3=CC(=O)C4(O[Si](C)(C)C(C)(C)C)CC(O)CCC4(C)C3(O)CCC21C	3996.0	Semi standard non polar	33892256
3,5,9-Trihydroxyergost-7-en-6-one,1TBDMS,isomer #2	CC(C)C(C)CCC(C)C1CCC2C3=CC(=O)C4(O)CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3(O)CCC21C	4008.2	Semi standard non polar	33892256
3,5,9-Trihydroxyergost-7-en-6-one,1TBDMS,isomer #3	CC(C)C(C)CCC(C)C1CCC2C3=CC(=O)C4(O)CC(O)CCC4(C)C3(O[Si](C)(C)C(C)(C)C)CCC21C	3990.7	Semi standard non polar	33892256
3,5,9-Trihydroxyergost-7-en-6-one,2TBDMS,isomer #1	CC(C)C(C)CCC(C)C1CCC2C3=CC(=O)C4(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3(O)CCC21C	4220.9	Semi standard non polar	33892256
3,5,9-Trihydroxyergost-7-en-6-one,2TBDMS,isomer #2	CC(C)C(C)CCC(C)C1CCC2C3=CC(=O)C4(O[Si](C)(C)C(C)(C)C)CC(O)CCC4(C)C3(O[Si](C)(C)C(C)(C)C)CCC21C	4163.3	Semi standard non polar	33892256
3,5,9-Trihydroxyergost-7-en-6-one,2TBDMS,isomer #3	CC(C)C(C)CCC(C)C1CCC2C3=CC(=O)C4(O)CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3(O[Si](C)(C)C(C)(C)C)CCC21C	4195.6	Semi standard non polar	33892256
3,5,9-Trihydroxyergost-7-en-6-one,3TBDMS,isomer #1	CC(C)C(C)CCC(C)C1CCC2C3=CC(=O)C4(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3(O[Si](C)(C)C(C)(C)C)CCC21C	4289.0	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 - 3,5,9-Trihydroxyergost-7-en-6-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-2144900000-1241176de9eca1b0d0d5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5,9-Trihydroxyergost-7-en-6-one GC-MS (3 TMS) - 70eV, Positive	splash10-0002-4100029000-284bcb5391594cd336ff	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5,9-Trihydroxyergost-7-en-6-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5,9-Trihydroxyergost-7-en-6-one 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 - 3,5,9-Trihydroxyergost-7-en-6-one 10V, Positive-QTOF	splash10-004i-0001900000-26778d2d050dd7d19995	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,9-Trihydroxyergost-7-en-6-one 20V, Positive-QTOF	splash10-01ri-7116900000-a6037d94a224f28e83e1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,9-Trihydroxyergost-7-en-6-one 40V, Positive-QTOF	splash10-000i-9412100000-8610644009c98b4bd650	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,9-Trihydroxyergost-7-en-6-one 10V, Negative-QTOF	splash10-0002-0000900000-e60a5b84fb91bcc4be45	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,9-Trihydroxyergost-7-en-6-one 20V, Negative-QTOF	splash10-004j-0300900000-0901af212a8cc3711d60	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,9-Trihydroxyergost-7-en-6-one 40V, Negative-QTOF	splash10-004r-6117900000-e9791a8242431231da79	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,9-Trihydroxyergost-7-en-6-one 10V, Negative-QTOF	splash10-0002-0000900000-07e12eadb03e9e949d49	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,9-Trihydroxyergost-7-en-6-one 20V, Negative-QTOF	splash10-0002-0000900000-413063c215dbc243d6ff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,9-Trihydroxyergost-7-en-6-one 40V, Negative-QTOF	splash10-0007-0006900000-56253afcf3d006da785f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,9-Trihydroxyergost-7-en-6-one 10V, Positive-QTOF	splash10-0002-0002900000-8118ab61c8f8a71e859f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,9-Trihydroxyergost-7-en-6-one 20V, Positive-QTOF	splash10-052b-9208600000-a268a5de234f0dada226	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,9-Trihydroxyergost-7-en-6-one 40V, Positive-QTOF	splash10-0536-9211000000-ea5fac0b3fb20c8e9b83	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010855

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

85276490

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 3,5,9-Trihydroxyergost-7-en-6-one (HMDB0032875)

MOL for HMDB0032875 (3,5,9-Trihydroxyergost-7-en-6-one)

3D MOL for HMDB0032875 (3,5,9-Trihydroxyergost-7-en-6-one)

3D SDF for HMDB0032875 (3,5,9-Trihydroxyergost-7-en-6-one)

3D-SDF for HMDB0032875 (3,5,9-Trihydroxyergost-7-en-6-one)

PDB for HMDB0032875 (3,5,9-Trihydroxyergost-7-en-6-one)

3D PDB for HMDB0032875 (3,5,9-Trihydroxyergost-7-en-6-one)

SMILES for HMDB0032875 (3,5,9-Trihydroxyergost-7-en-6-one)

INCHI for HMDB0032875 (3,5,9-Trihydroxyergost-7-en-6-one)

Structure for HMDB0032875 (3,5,9-Trihydroxyergost-7-en-6-one)

3D Structure for HMDB0032875 (3,5,9-Trihydroxyergost-7-en-6-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra