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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:04 UTC

Update Date

2022-03-07 02:53:25 UTC

HMDB ID

HMDB0032666

Secondary Accession Numbers

HMDB32666

Metabolite Identification

Common Name

(3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one

Description

(3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position. Based on a literature review a significant number of articles have been published on (3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one.

Structure

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


  Mrv0541 02241219522D          

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M  END

HMDB0032666
     RDKit          3D
(3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one
 74 78  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241219522D          

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M  END
> <DATABASE_ID>
HMDB0032666

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(C)\C=C\C(C)C1CCC2C3=CC(=O)C45CC(O)CCC4(C)C3(CCC12C)OO5

> <INCHI_IDENTIFIER>
InChI=1S/C28H42O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28-16-20(29)11-12-26(28,6)27(23,31-32-28)14-13-25(21,22)5/h7-8,15,17-22,29H,9-14,16H2,1-6H3/b8-7+

> <INCHI_KEY>
VXKGRYVCJKAYFC-BQYQJAHWSA-N

> <FORMULA>
C28H42O4

> <MOLECULAR_WEIGHT>
442.6307

> <EXACT_MASS>
442.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
51.827019411780796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[(3E)-5,6-dimethylhept-3-en-2-yl]-16-hydroxy-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-3-en-2-one

> <ALOGPS_LOGP>
5.19

> <JCHEM_LOGP>
5.996742807999999

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.641943853391147

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.141266549421221

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7369499112751123

> <JCHEM_POLAR_SURFACE_AREA>
55.76

> <JCHEM_REFRACTIVITY>
127.22739999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.98e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[(3E)-5,6-dimethylhept-3-en-2-yl]-16-hydroxy-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-3-en-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032666
     RDKit          3D
(3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one
 74 78  0  0  0  0  0  0  0  0999 V2000
    7.2944   -0.0084   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4139    1.0403   -1.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522    2.2911   -1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787    1.3098   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6225    1.7837    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    0.0147   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516   -0.0896   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769   -1.3176   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369   -2.4889    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640   -1.2955    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294   -0.9253    1.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573   -0.4317    2.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094   -0.7794    1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1592   -0.0859    1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8699    0.2646    2.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3275    0.4761    1.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1122    0.3869    2.9315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7928    0.8035    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2630    0.8820    0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9283    0.0191   -0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2291    0.5460   -0.6610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2045    0.2462   -1.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7524   -0.0831   -1.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1991   -0.2387   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2987   -1.6226    0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481    0.2806   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9396   -0.1238   -1.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307   -0.7573   -1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0530   -0.3731    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909    1.0769    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9792    1.6337   -0.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1191    1.9352    0.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1509   -0.1604   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7682   -0.9658   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7449    0.3227    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0403    0.6001   -2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8860    2.5960   -0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4217    3.0897   -1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7545    2.0861   -2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662    2.0729   -0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8954    0.9678    1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4437    2.5230    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7664    2.3258    1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8768   -0.8566    0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223    0.8025   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664   -1.6577   -1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0529   -2.6521   -0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -3.3746    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485   -2.3554    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158   -2.3334    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235   -1.8706    2.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -0.1790    2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157    0.6514    2.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -0.9549    3.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9609   -1.8828    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233    0.4080    3.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7113    0.5989    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5979    1.9440    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0147   -1.0347   -0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2256    1.5253   -0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3884    1.3267   -2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7614   -0.3381   -2.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1894    0.7620   -2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6023   -1.0234   -2.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7127   -2.3505   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9472   -1.6372    1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3239   -2.0396    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700    0.7679   -2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252   -0.8287   -2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767   -0.5147   -2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -1.8738   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590    1.2122    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4840    1.6236   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    1.5751    0.7409 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  2  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
 19 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
 26 31  1  0
 31 32  1  0
 29 10  1  0
 29 13  1  0
 26 14  1  0
 24 18  1  0
 32 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
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 15 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  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      -6.919  -0.764   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.919  -2.305   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.586  -3.076   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.255  -2.305   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.255  -0.764   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.586   0.004   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.922  -3.076   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.591  -2.305   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.591  -0.764   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.922   0.004   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.263   0.004   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.263   1.537   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.591   2.303   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.922   1.537   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.193  -0.469   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.090   0.772   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.193   2.007   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.255  -3.076   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.255   0.772   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.255  -3.847   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.922  -1.537   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.263   3.079   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.671   3.472   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.641   4.617   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.179   3.790   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.209   2.645   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.717   2.963   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.747   1.817   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.195   4.427   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.269   0.353   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.255   2.136   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.922  -4.617   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7   20                                             
CONECT    5    4    6   10   19                                             
CONECT    6    1    5                                                       
CONECT    7    4    8   32                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14   21                                             
CONECT   11    9   12   15                                                  
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    4   21                                                       
CONECT   21   10   20                                                       
CONECT   22   12                                                            
CONECT   23   17   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   30   31                                                  
CONECT   29   27                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32    7                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

COMPND    HMDB0032666
HETATM    1  C1  UNL     1       7.294  -0.008  -0.501  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.414   1.040  -1.119  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.152   2.291  -1.465  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.179   1.310  -0.280  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.623   1.784   1.071  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.427   0.015  -0.113  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.152  -0.090  -0.504  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.377  -1.318  -0.366  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.237  -2.489   0.134  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.164  -1.296   0.451  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.329  -0.925   1.905  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.057  -0.432   2.356  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.909  -0.779   1.188  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.159  -0.086   1.014  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.870   0.265   2.080  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.328   0.476   1.956  1.00  0.00           C  
HETATM   17  O1  UNL     1      -5.112   0.387   2.931  1.00  0.00           O  
HETATM   18  C17 UNL     1      -4.793   0.803   0.582  1.00  0.00           C  
HETATM   19  C18 UNL     1      -6.263   0.882   0.555  1.00  0.00           C  
HETATM   20  C19 UNL     1      -6.928   0.019  -0.486  1.00  0.00           C  
HETATM   21  O2  UNL     1      -8.229   0.546  -0.661  1.00  0.00           O  
HETATM   22  C20 UNL     1      -6.204   0.246  -1.790  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.752  -0.083  -1.725  1.00  0.00           C  
HETATM   24  C22 UNL     1      -4.199  -0.239  -0.351  1.00  0.00           C  
HETATM   25  C23 UNL     1      -4.299  -1.623   0.206  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.748   0.281  -0.299  1.00  0.00           C  
HETATM   27  C25 UNL     1      -1.940  -0.124  -1.464  1.00  0.00           C  
HETATM   28  C26 UNL     1      -0.631  -0.757  -1.210  1.00  0.00           C  
HETATM   29  C27 UNL     1       0.053  -0.373   0.047  1.00  0.00           C  
HETATM   30  C28 UNL     1       0.391   1.077   0.183  1.00  0.00           C  
HETATM   31  O3  UNL     1      -2.979   1.634  -0.303  1.00  0.00           O  
HETATM   32  O4  UNL     1      -4.119   1.935   0.180  1.00  0.00           O  
HETATM   33  H1  UNL     1       8.151  -0.160  -1.199  1.00  0.00           H  
HETATM   34  H2  UNL     1       6.768  -0.966  -0.438  1.00  0.00           H  
HETATM   35  H3  UNL     1       7.745   0.323   0.458  1.00  0.00           H  
HETATM   36  H4  UNL     1       6.040   0.600  -2.089  1.00  0.00           H  
HETATM   37  H5  UNL     1       7.886   2.596  -0.693  1.00  0.00           H  
HETATM   38  H6  UNL     1       6.422   3.090  -1.698  1.00  0.00           H  
HETATM   39  H7  UNL     1       7.755   2.086  -2.389  1.00  0.00           H  
HETATM   40  H8  UNL     1       4.566   2.073  -0.761  1.00  0.00           H  
HETATM   41  H9  UNL     1       5.895   0.968   1.754  1.00  0.00           H  
HETATM   42  H10 UNL     1       6.444   2.523   1.010  1.00  0.00           H  
HETATM   43  H11 UNL     1       4.766   2.326   1.557  1.00  0.00           H  
HETATM   44  H12 UNL     1       4.877  -0.857   0.318  1.00  0.00           H  
HETATM   45  H13 UNL     1       2.722   0.802  -0.940  1.00  0.00           H  
HETATM   46  H14 UNL     1       2.066  -1.658  -1.402  1.00  0.00           H  
HETATM   47  H15 UNL     1       4.053  -2.652  -0.573  1.00  0.00           H  
HETATM   48  H16 UNL     1       2.554  -3.375   0.112  1.00  0.00           H  
HETATM   49  H17 UNL     1       3.548  -2.355   1.174  1.00  0.00           H  
HETATM   50  H18 UNL     1       0.716  -2.333   0.442  1.00  0.00           H  
HETATM   51  H19 UNL     1       1.523  -1.871   2.491  1.00  0.00           H  
HETATM   52  H20 UNL     1       2.093  -0.179   2.110  1.00  0.00           H  
HETATM   53  H21 UNL     1      -0.016   0.651   2.505  1.00  0.00           H  
HETATM   54  H22 UNL     1      -0.371  -0.955   3.296  1.00  0.00           H  
HETATM   55  H23 UNL     1      -0.961  -1.883   1.120  1.00  0.00           H  
HETATM   56  H24 UNL     1      -2.423   0.408   3.069  1.00  0.00           H  
HETATM   57  H25 UNL     1      -6.711   0.599   1.546  1.00  0.00           H  
HETATM   58  H26 UNL     1      -6.598   1.944   0.391  1.00  0.00           H  
HETATM   59  H27 UNL     1      -7.015  -1.035  -0.208  1.00  0.00           H  
HETATM   60  H28 UNL     1      -8.226   1.525  -0.428  1.00  0.00           H  
HETATM   61  H29 UNL     1      -6.388   1.327  -2.062  1.00  0.00           H  
HETATM   62  H30 UNL     1      -6.761  -0.338  -2.569  1.00  0.00           H  
HETATM   63  H31 UNL     1      -4.189   0.762  -2.219  1.00  0.00           H  
HETATM   64  H32 UNL     1      -4.602  -1.023  -2.330  1.00  0.00           H  
HETATM   65  H33 UNL     1      -4.713  -2.350  -0.531  1.00  0.00           H  
HETATM   66  H34 UNL     1      -4.947  -1.637   1.124  1.00  0.00           H  
HETATM   67  H35 UNL     1      -3.324  -2.040   0.530  1.00  0.00           H  
HETATM   68  H36 UNL     1      -1.770   0.768  -2.139  1.00  0.00           H  
HETATM   69  H37 UNL     1      -2.525  -0.829  -2.129  1.00  0.00           H  
HETATM   70  H38 UNL     1       0.077  -0.515  -2.059  1.00  0.00           H  
HETATM   71  H39 UNL     1      -0.688  -1.874  -1.230  1.00  0.00           H  
HETATM   72  H40 UNL     1       1.259   1.212   0.889  1.00  0.00           H  
HETATM   73  H41 UNL     1       0.484   1.624  -0.753  1.00  0.00           H  
HETATM   74  H42 UNL     1      -0.454   1.575   0.741  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    7   44
CONECT    7    8   45
CONECT    8    9   10   46
CONECT    9   47   48   49
CONECT   10   11   29   50
CONECT   11   12   51   52
CONECT   12   13   53   54
CONECT   13   14   29   55
CONECT   14   15   15   26
CONECT   15   16   56
CONECT   16   17   17   18
CONECT   18   19   24   32
CONECT   19   20   57   58
CONECT   20   21   22   59
CONECT   21   60
CONECT   22   23   61   62
CONECT   23   24   63   64
CONECT   24   25   26
CONECT   25   65   66   67
CONECT   26   27   31
CONECT   27   28   68   69
CONECT   28   29   70   71
CONECT   29   30
CONECT   30   72   73   74
CONECT   31   32
END

HMDB0032666
     RDKit          3D
(3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one
 74 78  0  0  0  0  0  0  0  0999 V2000
    7.2944   -0.0084   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4139    1.0403   -1.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522    2.2911   -1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787    1.3098   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6225    1.7837    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    0.0147   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516   -0.0896   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769   -1.3176   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369   -2.4889    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640   -1.2955    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294   -0.9253    1.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573   -0.4317    2.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094   -0.7794    1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1592   -0.0859    1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8699    0.2646    2.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3275    0.4761    1.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1122    0.3869    2.9315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7928    0.8035    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2630    0.8820    0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2045    0.2462   -1.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7524   -0.0831   -1.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1991   -0.2387   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2987   -1.6226    0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481    0.2806   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9396   -0.1238   -1.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307   -0.7573   -1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0530   -0.3731    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909    1.0769    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9792    1.6337   -0.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1191    1.9352    0.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1509   -0.1604   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7682   -0.9658   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7449    0.3227    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0403    0.6001   -2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8860    2.5960   -0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4217    3.0897   -1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7545    2.0861   -2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662    2.0729   -0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8954    0.9678    1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4437    2.5230    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7664    2.3258    1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8768   -0.8566    0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223    0.8025   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664   -1.6577   -1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0529   -2.6521   -0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -3.3746    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485   -2.3554    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158   -2.3334    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235   -1.8706    2.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -0.1790    2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157    0.6514    2.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -0.9549    3.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9609   -1.8828    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233    0.4080    3.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7113    0.5989    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5979    1.9440    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0147   -1.0347   -0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2256    1.5253   -0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3884    1.3267   -2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7614   -0.3381   -2.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1894    0.7620   -2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6023   -1.0234   -2.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7127   -2.3505   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9472   -1.6372    1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3239   -2.0396    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700    0.7679   -2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252   -0.8287   -2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767   -0.5147   -2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -1.8738   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590    1.2122    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4840    1.6236   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    1.5751    0.7409 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  2  0
  7  8  1  0
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  8 10  1  0
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  1 33  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3b,5a,9a,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one	Generator
(3Β,5α,9α,22E,24R)-5,9-epidioxy-3-hydroxyergosta-7,22-dien-6-one	Generator
4-[(2,5-dioxo-4-Imidazolidinylidene)methyl)-benzaldehyde	HMDB

Chemical Formula

C₂₈H₄₂O₄

Average Molecular Weight

442.6307

Monoisotopic Molecular Weight

442.308309832

IUPAC Name

8-[(3E)-5,6-dimethylhept-3-en-2-yl]-16-hydroxy-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-3-en-2-one

Traditional Name

8-[(3E)-5,6-dimethylhept-3-en-2-yl]-16-hydroxy-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-3-en-2-one

CAS Registry Number

211486-16-7

SMILES

CC(C)C(C)\C=C\C(C)C1CCC2C3=CC(=O)C45CC(O)CCC4(C)C3(CCC12C)OO5

InChI Identifier

InChI=1S/C28H42O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28-16-20(29)11-12-26(28,6)27(23,31-32-28)14-13-25(21,22)5/h7-8,15,17-22,29H,9-14,16H2,1-6H3/b8-7+

InChI Key

VXKGRYVCJKAYFC-BQYQJAHWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergostane steroids

Alternative Parents

Substituents

Ergostane-skeleton
Cyclohexenone
Ortho-dioxolane
Cyclic alcohol
Dialkyl peroxide
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0032666)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0032666)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032666)

Source

Endogenous

Endogenous (HMDB: HMDB0032666)

Plant

Plant (HMDB: HMDB0032666)

Animal

Animal (HMDB: HMDB0032666)

Exogenous

Food

Food (HMDB: HMDB0032666)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0032666)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032666)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032666)

Lipid metabolism pathway (HMDB: HMDB0032666)

Cellular process

Cell signaling (HMDB: HMDB0032666)

Biochemical process

Lipid transport (HMDB: HMDB0032666)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0032666)

Molecular messenger

Signaling molecule (HMDB: HMDB0032666)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032666)

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	0.0004 g/L	ALOGPS
logP	5.19	ALOGPS
logP	6	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	15.14	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	127.23 m³·mol⁻¹	ChemAxon
Polarizability	51.83 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	206.275	31661259
DarkChem	[M-H]-	201.105	31661259
DeepCCS	[M-2H]-	241.0	30932474
DeepCCS	[M+Na]+	216.228	30932474
AllCCS	[M+H]+	210.1	32859911
AllCCS	[M+H-H2O]+	208.1	32859911
AllCCS	[M+NH4]+	211.9	32859911
AllCCS	[M+Na]+	212.5	32859911
AllCCS	[M-H]-	212.9	32859911
AllCCS	[M+Na-2H]-	214.7	32859911
AllCCS	[M+HCOO]-	216.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	8.82 minutes	32390414
Predicted by Siyang on May 30, 2022	21.0597 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.99 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3300.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	418.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	245.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	316.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	928.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	849.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	82.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1649.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	627.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1782.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	580.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	514.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	176.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	386.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one	CC(C)C(C)\C=C\C(C)C1CCC2C3=CC(=O)C45CC(O)CCC4(C)C3(CCC12C)OO5	3617.4	Standard polar	33892256
(3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one	CC(C)C(C)\C=C\C(C)C1CCC2C3=CC(=O)C45CC(O)CCC4(C)C3(CCC12C)OO5	3073.2	Standard non polar	33892256
(3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one	CC(C)C(C)\C=C\C(C)C1CCC2C3=CC(=O)C45CC(O)CCC4(C)C3(CCC12C)OO5	3433.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one,1TMS,isomer #1	CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(=O)C45CC(O[Si](C)(C)C)CCC4(C)C3(CCC21C)OO5	3381.9	Semi standard non polar	33892256
(3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one,1TBDMS,isomer #1	CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(=O)C45CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3(CCC21C)OO5	3598.8	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,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-6014900000-2cfba4e5beb3427b4708	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one GC-MS (1 TMS) - 70eV, Positive	splash10-0075-3211910000-11cce029b15fab19702c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-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 - (3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one 10V, Positive-QTOF	splash10-004l-1002900000-48de39352f88089ca2e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one 20V, Positive-QTOF	splash10-055r-9127700000-dd69c79ab779eb48e037	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one 40V, Positive-QTOF	splash10-001i-9412000000-9ace1d3e542e4c95398e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one 10V, Negative-QTOF	splash10-0006-0000900000-5fc946ff00e50212ecd7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one 20V, Negative-QTOF	splash10-0006-0000900000-113c16f382c4408257bb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one 40V, Negative-QTOF	splash10-0553-2009300000-ad446e49d256ff5d9c3b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one 10V, Positive-QTOF	splash10-0006-0003900000-b8738a42642e32aac8cb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one 20V, Positive-QTOF	splash10-0aov-9128400000-312ff3568773c28214a6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one 40V, Positive-QTOF	splash10-0a59-9103100000-68c3573bdd899c9836c6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one 10V, Negative-QTOF	splash10-0006-0000900000-8ec5474a860abd1cc213	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one 20V, Negative-QTOF	splash10-0006-0000900000-8ec5474a860abd1cc213	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one 40V, Negative-QTOF	splash10-000l-1006900000-a9ff42a9bf1df8a7c959	2021-09-25	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

FDB010619

KNApSAcK ID

C00012464

Chemspider ID

74886384

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751275

PDB ID

Not Available

ChEBI ID

169450

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 (3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one (HMDB0032666)

MOL for HMDB0032666 ((3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one)

3D MOL for HMDB0032666 ((3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one)

3D SDF for HMDB0032666 ((3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one)

3D-SDF for HMDB0032666 ((3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one)

PDB for HMDB0032666 ((3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one)

3D PDB for HMDB0032666 ((3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one)

SMILES for HMDB0032666 ((3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one)

INCHI for HMDB0032666 ((3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one)

Structure for HMDB0032666 ((3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one)

3D Structure for HMDB0032666 ((3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra