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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:05 UTC

Update Date

2022-03-07 02:53:25 UTC

HMDB ID

HMDB0032668

Secondary Accession Numbers

HMDB32668

Metabolite Identification

Common Name

(3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol

Description

(3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol 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 (3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol 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 02241210522D          

 32 36  0  0  0  0            999 V2000
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   -3.7069   -1.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END

HMDB0032668
     RDKit          3D
(3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol
 78 82  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241210522D          

 32 36  0  0  0  0            999 V2000
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 18 19  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032668

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(C)C(\C)=C\C(C)C1CCC2C1(C)CCC1C3(C)CCC(O)CC33OOC21C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O3/c1-18(2)21(5)19(3)16-20(4)23-8-9-24-26(23,6)12-11-25-27(7)13-10-22(30)17-28(27)14-15-29(24,25)32-31-28/h14-16,18,20-25,30H,8-13,17H2,1-7H3/b19-16+

> <INCHI_KEY>
BEFYGZGLHDYVIF-KNTRCKAVSA-N

> <FORMULA>
C29H46O3

> <MOLECULAR_WEIGHT>
442.6737

> <EXACT_MASS>
442.344695338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
53.550355132260485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,10-dimethyl-5-[(3E)-4,5,6-trimethylhept-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-ol

> <ALOGPS_LOGP>
6.51

> <JCHEM_LOGP>
6.591300119333331

> <ALOGPS_LOGS>
-6.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.1490254826832

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7336162538743682

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
131.10609999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.80e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,10-dimethyl-5-[(3E)-4,5,6-trimethylhept-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032668
     RDKit          3D
(3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol
 78 82  0  0  0  0  0  0  0  0999 V2000
   -4.0200   -1.6375   -1.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869   -0.6733   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2707   -0.9287    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517   -2.0939    0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058   -2.8807    1.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076   -1.9325    0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7717   -1.1341    2.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332    0.0178    1.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2829    0.0332    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849   -1.3525    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476   -1.2437   -1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096   -2.2813   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119   -1.6768    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909   -0.4282   -0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    0.5904   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831    1.5454    1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806    2.1859    0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    1.6876   -0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8895    2.4436   -1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8619    1.7316   -1.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0601    2.4308   -1.9723 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1325    0.3167   -1.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7829   -0.3990   -1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512    0.1970   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6303    0.0618    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404    1.7515   -1.5955 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691    1.4363   -1.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8280    0.5293   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2368    0.0242   -1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8502    1.5461    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641    2.1043    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7460    2.6968   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452   -1.4404   -2.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9886   -1.4904   -2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570   -2.6705   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2887   -0.1940    1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5196   -2.8306   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2086   -2.2148    2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418   -3.1131    1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856   -3.8148    2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730   -2.9867    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7463   -0.7418    2.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746   -1.7533    3.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489    0.9643    2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495   -0.1282    2.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158    0.7120   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1650   -2.2068   -1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731   -0.3569   -1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505   -1.1929   -2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671   -2.6629   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9787   -3.2107    0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390   -1.6122    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038   -2.4025   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784   -0.6697   -1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202    1.7093    1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6767    2.9548    1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822    3.3847   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4433    2.7185   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5225    1.6724   -3.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5199    2.2945   -1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8489   -0.1557   -2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5211    0.3560   -0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3202   -0.1177   -2.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8683   -1.4750   -1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3673   -0.7773    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1765    1.0056    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979   -0.0345    1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4701    0.9995   -1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3557   -1.0479   -0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4600    0.0447   -2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9504    0.6290   -0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3083    1.2057    1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1749    2.1649    1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7105    1.6022   -0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695    3.1613    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7068    2.8626   -1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7874    2.5425    0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3959    3.6487    0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  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  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 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
 18 26  1  0
 26 27  1  0
  2 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 10  6  1  0
 24 14  1  0
 15  9  1  0
 24 18  1  0
 27 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
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 13 52  1  0
 13 53  1  0
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 16 55  1  0
 17 56  1  0
 19 57  1  0
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 21 60  1  0
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 23 63  1  0
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 29 71  1  0
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 31 74  1  0
 31 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      -6.920  -1.066   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.920  -2.608   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.586  -3.378   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.255  -2.608   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.255  -1.066   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.586  -0.298   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.922  -3.378   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.591  -2.608   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.591  -1.066   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.922  -0.298   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.263  -0.298   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.263   1.236   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.591   2.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.922   1.236   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.193  -0.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.090   0.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.193   1.706   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.714  -4.316   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.880  -2.893   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -8.255  -3.378   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.255   0.321   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.263   2.787   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.671   3.170   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.641   4.316   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.179   3.488   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.209   2.343   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.717   2.661   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.731   0.878   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.747   1.516   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.195   4.126   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.270   0.051   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.255   1.834   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7   18                                             
CONECT    5    4    6   10   21                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   19                                             
CONECT   10    5    9   14                                                  
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    4   19                                                       
CONECT   19    9   18                                                       
CONECT   20    2                                                            
CONECT   21    5                                                            
CONECT   22   12                                                            
CONECT   23   17   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   29   30                                                  
CONECT   28   26                                                            
CONECT   29   27   31   32                                                  
CONECT   30   27                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

COMPND    HMDB0032668
HETATM    1  C1  UNL     1      -4.020  -1.637  -1.731  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.987  -0.673  -0.575  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.271  -0.929   0.476  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.452  -2.094   0.679  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.106  -2.881   1.835  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.008  -1.933   0.985  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.772  -1.134   2.261  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.133   0.018   1.908  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.283   0.033   0.424  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.085  -1.352   0.000  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.648  -1.244  -1.409  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.110  -2.281  -0.132  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.412  -1.677   0.316  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.591  -0.428  -0.448  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.566   0.590  -0.011  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.083   1.545   1.004  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.181   2.186   0.636  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.685   1.688  -0.713  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.889   2.444  -1.094  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.862   1.732  -1.973  1.00  0.00           C  
HETATM   21  O1  UNL     1       7.060   2.431  -1.972  1.00  0.00           O  
HETATM   22  C21 UNL     1       6.132   0.317  -1.504  1.00  0.00           C  
HETATM   23  C22 UNL     1       4.783  -0.399  -1.522  1.00  0.00           C  
HETATM   24  C23 UNL     1       3.951   0.197  -0.433  1.00  0.00           C  
HETATM   25  C24 UNL     1       4.630   0.062   0.908  1.00  0.00           C  
HETATM   26  O2  UNL     1       2.640   1.752  -1.596  1.00  0.00           O  
HETATM   27  O3  UNL     1       1.469   1.436  -1.160  1.00  0.00           O  
HETATM   28  C25 UNL     1      -4.828   0.529  -0.784  1.00  0.00           C  
HETATM   29  C26 UNL     1      -6.237   0.024  -1.081  1.00  0.00           C  
HETATM   30  C27 UNL     1      -4.850   1.546   0.278  1.00  0.00           C  
HETATM   31  C28 UNL     1      -3.464   2.104   0.492  1.00  0.00           C  
HETATM   32  C29 UNL     1      -5.746   2.697  -0.161  1.00  0.00           C  
HETATM   33  H1  UNL     1      -3.245  -1.440  -2.487  1.00  0.00           H  
HETATM   34  H2  UNL     1      -4.989  -1.490  -2.328  1.00  0.00           H  
HETATM   35  H3  UNL     1      -4.057  -2.670  -1.345  1.00  0.00           H  
HETATM   36  H4  UNL     1      -3.289  -0.194   1.304  1.00  0.00           H  
HETATM   37  H5  UNL     1      -2.520  -2.831  -0.177  1.00  0.00           H  
HETATM   38  H6  UNL     1      -3.209  -2.215   2.728  1.00  0.00           H  
HETATM   39  H7  UNL     1      -4.142  -3.113   1.509  1.00  0.00           H  
HETATM   40  H8  UNL     1      -2.586  -3.815   2.035  1.00  0.00           H  
HETATM   41  H9  UNL     1      -0.673  -2.987   1.276  1.00  0.00           H  
HETATM   42  H10 UNL     1      -1.746  -0.742   2.659  1.00  0.00           H  
HETATM   43  H11 UNL     1      -0.375  -1.753   3.092  1.00  0.00           H  
HETATM   44  H12 UNL     1      -0.349   0.964   2.251  1.00  0.00           H  
HETATM   45  H13 UNL     1       1.050  -0.128   2.490  1.00  0.00           H  
HETATM   46  H14 UNL     1      -0.516   0.712  -0.003  1.00  0.00           H  
HETATM   47  H15 UNL     1      -1.165  -2.207  -1.596  1.00  0.00           H  
HETATM   48  H16 UNL     1      -1.273  -0.357  -1.540  1.00  0.00           H  
HETATM   49  H17 UNL     1       0.151  -1.193  -2.177  1.00  0.00           H  
HETATM   50  H18 UNL     1       1.267  -2.663  -1.152  1.00  0.00           H  
HETATM   51  H19 UNL     1       0.979  -3.211   0.498  1.00  0.00           H  
HETATM   52  H20 UNL     1       2.539  -1.612   1.405  1.00  0.00           H  
HETATM   53  H21 UNL     1       3.204  -2.403  -0.021  1.00  0.00           H  
HETATM   54  H22 UNL     1       2.378  -0.670  -1.527  1.00  0.00           H  
HETATM   55  H23 UNL     1       1.620   1.709   1.939  1.00  0.00           H  
HETATM   56  H24 UNL     1       3.677   2.955   1.182  1.00  0.00           H  
HETATM   57  H25 UNL     1       4.582   3.385  -1.583  1.00  0.00           H  
HETATM   58  H26 UNL     1       5.443   2.719  -0.148  1.00  0.00           H  
HETATM   59  H27 UNL     1       5.523   1.672  -3.036  1.00  0.00           H  
HETATM   60  H28 UNL     1       7.520   2.294  -1.090  1.00  0.00           H  
HETATM   61  H29 UNL     1       6.849  -0.156  -2.183  1.00  0.00           H  
HETATM   62  H30 UNL     1       6.521   0.356  -0.454  1.00  0.00           H  
HETATM   63  H31 UNL     1       4.320  -0.118  -2.509  1.00  0.00           H  
HETATM   64  H32 UNL     1       4.868  -1.475  -1.386  1.00  0.00           H  
HETATM   65  H33 UNL     1       5.367  -0.777   0.916  1.00  0.00           H  
HETATM   66  H34 UNL     1       5.176   1.006   1.090  1.00  0.00           H  
HETATM   67  H35 UNL     1       3.898  -0.034   1.744  1.00  0.00           H  
HETATM   68  H36 UNL     1      -4.470   1.000  -1.732  1.00  0.00           H  
HETATM   69  H37 UNL     1      -6.356  -1.048  -0.777  1.00  0.00           H  
HETATM   70  H38 UNL     1      -6.460   0.045  -2.167  1.00  0.00           H  
HETATM   71  H39 UNL     1      -6.950   0.629  -0.495  1.00  0.00           H  
HETATM   72  H40 UNL     1      -5.308   1.206   1.236  1.00  0.00           H  
HETATM   73  H41 UNL     1      -3.175   2.165   1.562  1.00  0.00           H  
HETATM   74  H42 UNL     1      -2.711   1.602  -0.151  1.00  0.00           H  
HETATM   75  H43 UNL     1      -3.469   3.161   0.141  1.00  0.00           H  
HETATM   76  H44 UNL     1      -5.707   2.863  -1.250  1.00  0.00           H  
HETATM   77  H45 UNL     1      -6.787   2.543   0.189  1.00  0.00           H  
HETATM   78  H46 UNL     1      -5.396   3.649   0.336  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    3   28
CONECT    3    4   36
CONECT    4    5    6   37
CONECT    5   38   39   40
CONECT    6    7   10   41
CONECT    7    8   42   43
CONECT    8    9   44   45
CONECT    9   10   15   46
CONECT   10   11   12
CONECT   11   47   48   49
CONECT   12   13   50   51
CONECT   13   14   52   53
CONECT   14   15   24   54
CONECT   15   16   27
CONECT   16   17   17   55
CONECT   17   18   56
CONECT   18   19   24   26
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
CONECT   25   65   66   67
CONECT   26   27
CONECT   28   29   30   68
CONECT   29   69   70   71
CONECT   30   31   32   72
CONECT   31   73   74   75
CONECT   32   76   77   78
END

HMDB0032668
     RDKit          3D
(3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol
 78 82  0  0  0  0  0  0  0  0999 V2000
   -4.0200   -1.6375   -1.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869   -0.6733   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2707   -0.9287    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517   -2.0939    0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058   -2.8807    1.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076   -1.9325    0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7717   -1.1341    2.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332    0.0178    1.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2829    0.0332    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849   -1.3525    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476   -1.2437   -1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096   -2.2813   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119   -1.6768    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909   -0.4282   -0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    0.5904   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831    1.5454    1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806    2.1859    0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    1.6876   -0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8895    2.4436   -1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8619    1.7316   -1.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0601    2.4308   -1.9723 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1325    0.3167   -1.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7829   -0.3990   -1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512    0.1970   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6303    0.0618    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404    1.7515   -1.5955 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691    1.4363   -1.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8280    0.5293   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2368    0.0242   -1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8502    1.5461    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641    2.1043    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7460    2.6968   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452   -1.4404   -2.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9886   -1.4904   -2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570   -2.6705   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2887   -0.1940    1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5196   -2.8306   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2086   -2.2148    2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418   -3.1131    1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856   -3.8148    2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730   -2.9867    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7463   -0.7418    2.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746   -1.7533    3.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489    0.9643    2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495   -0.1282    2.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158    0.7120   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1650   -2.2068   -1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731   -0.3569   -1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505   -1.1929   -2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671   -2.6629   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9787   -3.2107    0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390   -1.6122    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038   -2.4025   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784   -0.6697   -1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202    1.7093    1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6767    2.9548    1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822    3.3847   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4433    2.7185   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5225    1.6724   -3.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5199    2.2945   -1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8489   -0.1557   -2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5211    0.3560   -0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3202   -0.1177   -2.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8683   -1.4750   -1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3673   -0.7773    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1765    1.0056    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979   -0.0345    1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4701    0.9995   -1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3557   -1.0479   -0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4600    0.0447   -2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9504    0.6290   -0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3083    1.2057    1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1749    2.1649    1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7105    1.6022   -0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695    3.1613    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7068    2.8626   -1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7874    2.5425    0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3959    3.6487    0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  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  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 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
 18 26  1  0
 26 27  1  0
  2 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 10  6  1  0
 24 14  1  0
 15  9  1  0
 24 18  1  0
 27 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
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 16 55  1  0
 17 56  1  0
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 28 68  1  0
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 29 70  1  0
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 30 72  1  0
 31 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3b,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol	Generator
(3Β,22E,24R)-5,8-epidioxy-23-methylergosta-6,22-dien-3-ol	Generator

Chemical Formula

C₂₉H₄₆O₃

Average Molecular Weight

442.6737

Monoisotopic Molecular Weight

442.344695338

IUPAC Name

6,10-dimethyl-5-[(3E)-4,5,6-trimethylhept-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-ol

Traditional Name

6,10-dimethyl-5-[(3E)-4,5,6-trimethylhept-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-ol

CAS Registry Number

211486-11-2

SMILES

CC(C)C(C)C(\C)=C\C(C)C1CCC2C1(C)CCC1C3(C)CCC(O)CC33OOC21C=C3

InChI Identifier

InChI=1S/C29H46O3/c1-18(2)21(5)19(3)16-20(4)23-8-9-24-26(23,6)12-11-25-27(7)13-10-22(30)17-28(27)14-15-29(24,25)32-31-28/h14-16,18,20-25,30H,8-13,17H2,1-7H3/b19-16+

InChI Key

BEFYGZGLHDYVIF-KNTRCKAVSA-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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0032668)
Cell membrane (HMDB: HMDB0032668)

Biofluid or Excreta

Urine (HMDB: HMDB0032668)

Tissue substructure

Hepatic tissue (HMDB: HMDB0032668)

Cellular substructure

Extracellular (HMDB: HMDB0032668)
Membrane (HMDB: HMDB0032668)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032668)

Source

Endogenous

Endogenous (HMDB: HMDB0032668)

Plant

Plant (HMDB: HMDB0032668)

Animal

Animal (HMDB: HMDB0032668)

Exogenous

Food

Food (HMDB: HMDB0032668)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0032668)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0032668)

Cellular process

Cell signaling (HMDB: HMDB0032668)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0032668)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0032668)

Molecular messenger

Signaling molecule (HMDB: HMDB0032668)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032668)

Emulsifier (HMDB: HMDB0032668)

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	8.8e-05 g/L	ALOGPS
logP	6.51	ALOGPS
logP	6.59	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	15.15	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	131.11 m³·mol⁻¹	ChemAxon
Polarizability	53.55 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	204.729	31661259
DarkChem	[M-H]-	196.829	31661259
DeepCCS	[M-2H]-	241.853	30932474
DeepCCS	[M+Na]+	217.08	30932474
AllCCS	[M+H]+	212.1	32859911
AllCCS	[M+H-H2O]+	210.2	32859911
AllCCS	[M+NH4]+	213.9	32859911
AllCCS	[M+Na]+	214.4	32859911
AllCCS	[M-H]-	214.9	32859911
AllCCS	[M+Na-2H]-	216.9	32859911
AllCCS	[M+HCOO]-	219.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol	CC(C)C(C)C(\C)=C\C(C)C1CCC2C1(C)CCC1C3(C)CCC(O)CC33OOC21C=C3	3096.7	Standard polar	33892256
(3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol	CC(C)C(C)C(\C)=C\C(C)C1CCC2C1(C)CCC1C3(C)CCC(O)CC33OOC21C=C3	2798.4	Standard non polar	33892256
(3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol	CC(C)C(C)C(\C)=C\C(C)C1CCC2C1(C)CCC1C3(C)CCC(O)CC33OOC21C=C3	3343.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol,1TMS,isomer #1	C/C(=C\C(C)C1CCC2C1(C)CCC1C23C=CC2(CC(O[Si](C)(C)C)CCC12C)OO3)C(C)C(C)C	3514.9	Semi standard non polar	33892256
(3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol,1TBDMS,isomer #1	C/C(=C\C(C)C1CCC2C1(C)CCC1C23C=CC2(CC(O[Si](C)(C)C(C)(C)C)CCC12C)OO3)C(C)C(C)C	3751.4	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,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-4229600000-49011db1673de6892b4f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol GC-MS (1 TMS) - 70eV, Positive	splash10-0095-6222910000-25d20e3e078d137de215	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol 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,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol 10V, Positive-QTOF	splash10-002f-2102900000-8bdd2ddeea573f0d6c8a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol 20V, Positive-QTOF	splash10-002b-9327300000-ff96fafb2b5e9d819bc9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol 40V, Positive-QTOF	splash10-0002-9222000000-c7f5720eccdb8a856963	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol 10V, Negative-QTOF	splash10-0006-0000900000-dcf46ed879e622f2dc64	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol 20V, Negative-QTOF	splash10-0006-0000900000-caf4323106944678ca07	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol 40V, Negative-QTOF	splash10-00pi-3209800000-9f3fde337351cb8c21bd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol 10V, Negative-QTOF	splash10-0006-0000900000-a071385ec6b10bec9802	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol 20V, Negative-QTOF	splash10-0006-0000900000-a071385ec6b10bec9802	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol 40V, Negative-QTOF	splash10-054o-0002900000-5c16c0cbf60dcd789722	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol 10V, Positive-QTOF	splash10-0006-3100900000-d048fac27303a9f5d26d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol 20V, Positive-QTOF	splash10-00r5-9207300000-9026432f6b9e41ac80bd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol 40V, Positive-QTOF	splash10-0pc1-9224000000-67a3128ddd226f1ae18e	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

FDB010621

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

131751276

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 (3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol (HMDB0032668)

MOL for HMDB0032668 ((3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol)

3D MOL for HMDB0032668 ((3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol)

3D SDF for HMDB0032668 ((3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol)

3D-SDF for HMDB0032668 ((3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol)

PDB for HMDB0032668 ((3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol)

3D PDB for HMDB0032668 ((3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol)

SMILES for HMDB0032668 ((3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol)

INCHI for HMDB0032668 ((3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol)

Structure for HMDB0032668 ((3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol)

3D Structure for HMDB0032668 ((3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra