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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:23:54 UTC

Update Date

2022-03-07 02:53:48 UTC

HMDB ID

HMDB0033647

Secondary Accession Numbers

HMDB33647

Metabolite Identification

Common Name

5,6:8,9-Diepoxyergost-22-ene-3,7beta-diol

Description

Torachrysone 8-(6-oxalylglucoside) belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Torachrysone 8-(6-oxalylglucoside) is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Torachrysone 8-(6-oxalylglucoside) has been detected, but not quantified in, green vegetables. This could make torachrysone 8-(6-oxalylglucoside) a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061307152D          

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M  END

HMDB0033647
     RDKit          3D
5,6:8,9-Diepoxyergost-22-ene-3,7beta-diol
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M  END


  Mrv0541 05061307152D          

 32 37  0  0  0  0            999 V2000
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 32 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033647

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(C)\C=C\C(C)C1CCC2C34OC3(CCC12C)C1(C)CCC(O)CC11OC1C4O

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-24(20,5)13-14-27-25(6)12-11-19(29)15-26(25)23(31-26)22(30)28(21,27)32-27/h7-8,16-23,29-30H,9-15H2,1-6H3/b8-7+

> <INCHI_KEY>
KAQBBVJKPGNKRN-BQYQJAHWSA-N

> <FORMULA>
C28H44O4

> <MOLECULAR_WEIGHT>
444.6466

> <EXACT_MASS>
444.323959896

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
51.72709778371356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8,19-dioxahexacyclo[9.7.1.0¹,¹¹.0²,⁷.0⁷,⁹.0¹²,¹⁶]nonadecane-5,10-diol

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
4.612148691333332

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.163228814761645

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.859170573568413

> <JCHEM_PKA_STRONGEST_BASIC>
-2.728446015505823

> <JCHEM_POLAR_SURFACE_AREA>
65.52

> <JCHEM_REFRACTIVITY>
125.13619999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.86e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8,19-dioxahexacyclo[9.7.1.0¹,¹¹.0²,⁷.0⁷,⁹.0¹²,¹⁶]nonadecane-5,10-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033647
     RDKit          3D
5,6:8,9-Diepoxyergost-22-ene-3,7beta-diol
 76 81  0  0  0  0  0  0  0  0999 V2000
    6.4334    0.7865   -1.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2441    1.2635   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4058    2.0933    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0202    0.0529    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8229    0.4669    2.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7747   -0.6306    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305   -0.7854    0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -1.4599    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860   -2.6536    1.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -0.4562    0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    0.7322   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506    0.9745   -1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964    0.4703   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -0.8818    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008   -1.8660   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8518   -1.3456    1.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911   -0.5219    1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8414   -0.2760    0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5186   -1.0247   -0.7564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9329    0.2226   -0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5477    1.2257   -1.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197    1.1375   -2.8573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9731    0.9382   -1.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3060   -0.4337   -1.8950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7739    0.5936   -0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2612    0.4879   -0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5804   -0.9582   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9554   -1.1618   -0.3866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8705   -1.2738    0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1104   -0.1154    1.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1190    0.4796    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8232    1.8917    0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1233    1.4506   -2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8582   -0.2592   -1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646    0.8058   -2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355    1.8972   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0677    3.0630    0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0605    2.3212   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0382    1.5265    0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8716   -0.6520    0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703    1.1867    2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6449   -0.4269    2.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7021    1.0119    2.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094   -1.0047   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7351   -0.4325    1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6453   -1.7700   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938   -3.2939    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591   -2.3110    2.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -3.2049    1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613   -0.1531    1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038    1.6102    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824    0.5418   -0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279    0.4220   -2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3223    2.0558   -1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771    1.0894    0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049   -2.4097   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525   -1.3771   -1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -2.6633   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -2.4051    1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489   -1.3327    2.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673    0.3948    2.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760   -1.1235    2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692    2.2740   -1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916    1.9071   -3.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3428    1.4159   -2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6631    0.6958   -1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7296    1.2012   -0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1095   -1.5799   -1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1971   -1.8144   -1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6015   -1.6035    1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1553   -2.1395    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6887   -0.4181    2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8710    0.6851    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3198    2.1154    1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7470    2.0699    1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2199    2.6612    0.2019 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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 13 14  1  0
 14 15  1  0
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 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 14 10  1  0
 20 18  1  0
 25 23  1  0
 20 13  1  0
 31 25  1  0
 31 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
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 17 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
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 29 70  1  0
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 30 72  1  0
 30 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -10.610   7.130   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.504   8.767   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.719   4.698   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.562   6.757   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.330   5.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.366   4.799   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.613   6.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.668   5.119   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.626   2.635   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.351   1.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.398   4.257   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.882   4.528   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.666   5.342   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.850   5.071   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.929   1.632   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.084   7.340   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.139   6.125   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.143   5.330   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.921   2.809   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.198   4.114   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.135   2.716   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.904   0.996   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.420   0.725   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.658   4.164   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.890   3.351   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.413   1.903   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.373   3.622   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.381   2.445   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.437   2.538   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.089  -0.181   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.936   0.454   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.142   3.893   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   18                                                            
CONECT    5   24                                                            
CONECT    6   25                                                            
CONECT    7    8   17                                                       
CONECT    8    7   18                                                       
CONECT    9   10   20                                                       
CONECT   10    9   21                                                       
CONECT   11   12   19                                                       
CONECT   12   11   25                                                       
CONECT   13   14   24                                                       
CONECT   14   13   27                                                       
CONECT   15   19   26                                                       
CONECT   16    1    2   17                                                  
CONECT   17    3    7   16                                                  
CONECT   18    4    8   20                                                  
CONECT   19   11   15   29                                                  
CONECT   20    9   18   24                                                  
CONECT   21   10   24   28                                                  
CONECT   22   23   28   30                                                  
CONECT   23   22   26   31                                                  
CONECT   24    5   13   20   21                                             
CONECT   25    6   12   26   27                                             
CONECT   26   15   23   25   31                                             
CONECT   27   14   25   28   32                                             
CONECT   28   21   22   27   32                                             
CONECT   29   19                                                            
CONECT   30   22                                                            
CONECT   31   23   26                                                       
CONECT   32   27   28                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   74    0
END

COMPND    HMDB0033647
HETATM    1  C1  UNL     1       6.433   0.786  -1.655  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.244   1.263  -0.230  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.406   2.093   0.245  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.020   0.053   0.649  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.823   0.467   2.095  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.775  -0.631   0.153  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.731  -0.785   0.958  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.461  -1.460   0.518  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.286  -2.654   1.434  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.369  -0.456   0.667  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.712   0.732  -0.223  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.451   0.975  -1.069  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.596   0.470  -0.145  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.004  -0.882   0.279  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.101  -1.866  -0.832  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.852  -1.346   1.436  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.091  -0.522   1.629  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.841  -0.276   0.344  1.00  0.00           C  
HETATM   19  O1  UNL     1      -2.519  -1.025  -0.756  1.00  0.00           O  
HETATM   20  C19 UNL     1      -1.933   0.223  -0.709  1.00  0.00           C  
HETATM   21  C20 UNL     1      -2.548   1.226  -1.654  1.00  0.00           C  
HETATM   22  O2  UNL     1      -1.820   1.138  -2.857  1.00  0.00           O  
HETATM   23  C21 UNL     1      -3.973   0.938  -1.971  1.00  0.00           C  
HETATM   24  O3  UNL     1      -4.306  -0.434  -1.895  1.00  0.00           O  
HETATM   25  C22 UNL     1      -4.774   0.594  -0.925  1.00  0.00           C  
HETATM   26  C23 UNL     1      -6.261   0.488  -0.836  1.00  0.00           C  
HETATM   27  C24 UNL     1      -6.580  -0.958  -0.465  1.00  0.00           C  
HETATM   28  O4  UNL     1      -7.955  -1.162  -0.387  1.00  0.00           O  
HETATM   29  C25 UNL     1      -5.871  -1.274   0.813  1.00  0.00           C  
HETATM   30  C26 UNL     1      -5.110  -0.115   1.385  1.00  0.00           C  
HETATM   31  C27 UNL     1      -4.119   0.480   0.433  1.00  0.00           C  
HETATM   32  C28 UNL     1      -3.823   1.892   0.902  1.00  0.00           C  
HETATM   33  H1  UNL     1       7.123   1.451  -2.221  1.00  0.00           H  
HETATM   34  H2  UNL     1       6.858  -0.259  -1.645  1.00  0.00           H  
HETATM   35  H3  UNL     1       5.465   0.806  -2.177  1.00  0.00           H  
HETATM   36  H4  UNL     1       5.336   1.897  -0.209  1.00  0.00           H  
HETATM   37  H5  UNL     1       7.068   3.063   0.641  1.00  0.00           H  
HETATM   38  H6  UNL     1       8.061   2.321  -0.642  1.00  0.00           H  
HETATM   39  H7  UNL     1       8.038   1.526   0.984  1.00  0.00           H  
HETATM   40  H8  UNL     1       6.872  -0.652   0.559  1.00  0.00           H  
HETATM   41  H9  UNL     1       4.970   1.187   2.125  1.00  0.00           H  
HETATM   42  H10 UNL     1       5.645  -0.427   2.713  1.00  0.00           H  
HETATM   43  H11 UNL     1       6.702   1.012   2.459  1.00  0.00           H  
HETATM   44  H12 UNL     1       4.709  -1.005  -0.861  1.00  0.00           H  
HETATM   45  H13 UNL     1       3.735  -0.433   1.984  1.00  0.00           H  
HETATM   46  H14 UNL     1       2.645  -1.770  -0.531  1.00  0.00           H  
HETATM   47  H15 UNL     1       3.194  -3.294   1.351  1.00  0.00           H  
HETATM   48  H16 UNL     1       2.259  -2.311   2.489  1.00  0.00           H  
HETATM   49  H17 UNL     1       1.359  -3.205   1.242  1.00  0.00           H  
HETATM   50  H18 UNL     1       1.361  -0.153   1.747  1.00  0.00           H  
HETATM   51  H19 UNL     1       1.804   1.610   0.425  1.00  0.00           H  
HETATM   52  H20 UNL     1       2.582   0.542  -0.865  1.00  0.00           H  
HETATM   53  H21 UNL     1       0.528   0.422  -2.018  1.00  0.00           H  
HETATM   54  H22 UNL     1       0.322   2.056  -1.218  1.00  0.00           H  
HETATM   55  H23 UNL     1      -0.577   1.089   0.773  1.00  0.00           H  
HETATM   56  H24 UNL     1       0.805  -2.410  -1.094  1.00  0.00           H  
HETATM   57  H25 UNL     1      -0.452  -1.377  -1.789  1.00  0.00           H  
HETATM   58  H26 UNL     1      -0.866  -2.663  -0.592  1.00  0.00           H  
HETATM   59  H27 UNL     1      -1.187  -2.405   1.265  1.00  0.00           H  
HETATM   60  H28 UNL     1      -0.249  -1.333   2.345  1.00  0.00           H  
HETATM   61  H29 UNL     1      -1.867   0.395   2.193  1.00  0.00           H  
HETATM   62  H30 UNL     1      -2.776  -1.123   2.284  1.00  0.00           H  
HETATM   63  H31 UNL     1      -2.369   2.274  -1.292  1.00  0.00           H  
HETATM   64  H32 UNL     1      -2.092   1.907  -3.409  1.00  0.00           H  
HETATM   65  H33 UNL     1      -4.343   1.416  -2.914  1.00  0.00           H  
HETATM   66  H34 UNL     1      -6.663   0.696  -1.871  1.00  0.00           H  
HETATM   67  H35 UNL     1      -6.730   1.201  -0.163  1.00  0.00           H  
HETATM   68  H36 UNL     1      -6.110  -1.580  -1.272  1.00  0.00           H  
HETATM   69  H37 UNL     1      -8.197  -1.814  -1.091  1.00  0.00           H  
HETATM   70  H38 UNL     1      -6.601  -1.603   1.582  1.00  0.00           H  
HETATM   71  H39 UNL     1      -5.155  -2.139   0.706  1.00  0.00           H  
HETATM   72  H40 UNL     1      -4.689  -0.418   2.354  1.00  0.00           H  
HETATM   73  H41 UNL     1      -5.871   0.685   1.618  1.00  0.00           H  
HETATM   74  H42 UNL     1      -4.320   2.115   1.884  1.00  0.00           H  
HETATM   75  H43 UNL     1      -2.747   2.070   1.071  1.00  0.00           H  
HETATM   76  H44 UNL     1      -4.220   2.661   0.202  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   14   50
CONECT   11   12   51   52
CONECT   12   13   53   54
CONECT   13   14   20   55
CONECT   14   15   16
CONECT   15   56   57   58
CONECT   16   17   59   60
CONECT   17   18   61   62
CONECT   18   19   20   31
CONECT   19   20
CONECT   20   21
CONECT   21   22   23   63
CONECT   22   64
CONECT   23   24   25   65
CONECT   24   25
CONECT   25   26   31
CONECT   26   27   66   67
CONECT   27   28   29   68
CONECT   28   69
CONECT   29   30   70   71
CONECT   30   31   72   73
CONECT   31   32
CONECT   32   74   75   76
END

HMDB0033647
     RDKit          3D
5,6:8,9-Diepoxyergost-22-ene-3,7beta-diol
 76 81  0  0  0  0  0  0  0  0999 V2000
    6.4334    0.7865   -1.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2441    1.2635   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4058    2.0933    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0202    0.0529    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8229    0.4669    2.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7747   -0.6306    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305   -0.7854    0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -1.4599    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860   -2.6536    1.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -0.4562    0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    0.7322   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506    0.9745   -1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964    0.4703   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -0.8818    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008   -1.8660   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8518   -1.3456    1.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911   -0.5219    1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8414   -0.2760    0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5186   -1.0247   -0.7564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9329    0.2226   -0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5477    1.2257   -1.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197    1.1375   -2.8573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9731    0.9382   -1.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3060   -0.4337   -1.8950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7739    0.5936   -0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2612    0.4879   -0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5804   -0.9582   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9554   -1.1618   -0.3866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8705   -1.2738    0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1104   -0.1154    1.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1190    0.4796    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8232    1.8917    0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1233    1.4506   -2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8582   -0.2592   -1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646    0.8058   -2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355    1.8972   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0677    3.0630    0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0605    2.3212   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0382    1.5265    0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8716   -0.6520    0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703    1.1867    2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6449   -0.4269    2.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7021    1.0119    2.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094   -1.0047   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7351   -0.4325    1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6453   -1.7700   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938   -3.2939    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591   -2.3110    2.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -3.2049    1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613   -0.1531    1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038    1.6102    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824    0.5418   -0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279    0.4220   -2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3223    2.0558   -1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771    1.0894    0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049   -2.4097   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525   -1.3771   -1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -2.6633   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -2.4051    1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489   -1.3327    2.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673    0.3948    2.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760   -1.1235    2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692    2.2740   -1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916    1.9071   -3.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3428    1.4159   -2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6631    0.6958   -1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7296    1.2012   -0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1095   -1.5799   -1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1971   -1.8144   -1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6015   -1.6035    1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1553   -2.1395    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6887   -0.4181    2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8710    0.6851    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3198    2.1154    1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7470    2.0699    1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2199    2.6612    0.2019 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  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 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
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 14 10  1  0
 20 18  1  0
 25 23  1  0
 20 13  1  0
 31 25  1  0
 31 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
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 12 53  1  0
 12 54  1  0
 13 55  1  0
 15 56  1  0
 15 57  1  0
 15 58  1  0
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 16 60  1  0
 17 61  1  0
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 21 63  1  0
 22 64  1  0
 23 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,6:8,9-Diepoxy-24-methylcholest-22-ene-3,7-diol	HMDB
5,6:8,9-Diepoxyergost-22-ene-3,7-diol	HMDB
5,6:8,9-Diepoxyergost-22-ene-3,7b-diol	Generator
5,6:8,9-Diepoxyergost-22-ene-3,7β-diol	Generator

Chemical Formula

C₂₈H₄₄O₄

Average Molecular Weight

444.6466

Monoisotopic Molecular Weight

444.323959896

IUPAC Name

15-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8,19-dioxahexacyclo[9.7.1.0¹,¹¹.0²,⁷.0⁷,⁹.0¹²,¹⁶]nonadecane-5,10-diol

Traditional Name

15-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8,19-dioxahexacyclo[9.7.1.0¹,¹¹.0²,⁷.0⁷,⁹.0¹²,¹⁶]nonadecane-5,10-diol

CAS Registry Number

243449-51-6

SMILES

CC(C)C(C)\C=C\C(C)C1CCC2C34OC3(CCC12C)C1(C)CCC(O)CC11OC1C4O

InChI Identifier

InChI=1S/C28H44O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-24(20,5)13-14-27-25(6)12-11-19(29)15-26(25)23(31-26)22(30)28(21,27)32-27/h7-8,16-23,29-30H,9-15H2,1-6H3/b8-7+

InChI Key

KAQBBVJKPGNKRN-BQYQJAHWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
1-naphthol
O-glycosyl compound
Naphthalene
Acetophenone
Anisole
Aryl ketone
Aryl alkyl ketone
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Oxane
Dicarboxylic acid or derivatives
Monosaccharide
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Ketone
Organoheterocyclic compound
Polyol
Oxacycle
Acetal
Carboxylic acid derivative
Ether
Carboxylic acid
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033647)
Membrane (HMDB: HMDB0033647)

Not Available

Not Available

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	0.00049 g/L	ALOGPS
logP	4.41	ALOGPS
logP	4.61	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	12.86	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	65.52 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	125.14 m³·mol⁻¹	ChemAxon
Polarizability	51.73 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	202.312	31661259
DarkChem	[M-H]-	198.743	31661259
DeepCCS	[M-2H]-	235.556	30932474
DeepCCS	[M+Na]+	210.784	30932474
AllCCS	[M+H]+	211.7	32859911
AllCCS	[M+H-H2O]+	209.8	32859911
AllCCS	[M+NH4]+	213.4	32859911
AllCCS	[M+Na]+	213.8	32859911
AllCCS	[M-H]-	210.4	32859911
AllCCS	[M+Na-2H]-	212.3	32859911
AllCCS	[M+HCOO]-	214.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5,6:8,9-Diepoxyergost-22-ene-3,7beta-diol	CC(C)C(C)\C=C\C(C)C1CCC2C34OC3(CCC12C)C1(C)CCC(O)CC11OC1C4O	3176.2	Standard polar	33892256
5,6:8,9-Diepoxyergost-22-ene-3,7beta-diol	CC(C)C(C)\C=C\C(C)C1CCC2C34OC3(CCC12C)C1(C)CCC(O)CC11OC1C4O	3150.4	Standard non polar	33892256
5,6:8,9-Diepoxyergost-22-ene-3,7beta-diol	CC(C)C(C)\C=C\C(C)C1CCC2C34OC3(CCC12C)C1(C)CCC(O)CC11OC1C4O	3477.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5,6:8,9-Diepoxyergost-22-ene-3,7beta-diol,1TMS,isomer #1	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC13OC21C(O)C1OC12CC(O[Si](C)(C)C)CCC23C	3511.3	Semi standard non polar	33892256
5,6:8,9-Diepoxyergost-22-ene-3,7beta-diol,1TMS,isomer #2	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC13OC21C(O[Si](C)(C)C)C1OC12CC(O)CCC23C	3525.0	Semi standard non polar	33892256
5,6:8,9-Diepoxyergost-22-ene-3,7beta-diol,2TMS,isomer #1	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC13OC21C(O[Si](C)(C)C)C1OC12CC(O[Si](C)(C)C)CCC23C	3456.5	Semi standard non polar	33892256
5,6:8,9-Diepoxyergost-22-ene-3,7beta-diol,1TBDMS,isomer #1	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC13OC21C(O)C1OC12CC(O[Si](C)(C)C(C)(C)C)CCC23C	3729.8	Semi standard non polar	33892256
5,6:8,9-Diepoxyergost-22-ene-3,7beta-diol,1TBDMS,isomer #2	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC13OC21C(O[Si](C)(C)C(C)(C)C)C1OC12CC(O)CCC23C	3750.2	Semi standard non polar	33892256
5,6:8,9-Diepoxyergost-22-ene-3,7beta-diol,2TBDMS,isomer #1	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC13OC21C(O[Si](C)(C)C(C)(C)C)C1OC12CC(O[Si](C)(C)C(C)(C)C)CCC23C	3862.4	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 - 5,6:8,9-Diepoxyergost-22-ene-3,7beta-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00or-4593700000-b3b569567f29e65a3eb8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6:8,9-Diepoxyergost-22-ene-3,7beta-diol GC-MS (2 TMS) - 70eV, Positive	splash10-00di-5360190000-0d354d65aaeea06db90a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6:8,9-Diepoxyergost-22-ene-3,7beta-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6:8,9-Diepoxyergost-22-ene-3,7beta-diol 10V, Positive-QTOF	splash10-004j-1002900000-892f5d9d943ef38308e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6:8,9-Diepoxyergost-22-ene-3,7beta-diol 20V, Positive-QTOF	splash10-0044-9008500000-23a63954d3d55d67b322	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6:8,9-Diepoxyergost-22-ene-3,7beta-diol 40V, Positive-QTOF	splash10-001r-9112000000-753f1a6ce34360f9307f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6:8,9-Diepoxyergost-22-ene-3,7beta-diol 10V, Negative-QTOF	splash10-0006-0000900000-1dbd2cb93dbf86937cff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6:8,9-Diepoxyergost-22-ene-3,7beta-diol 20V, Negative-QTOF	splash10-002f-0000900000-bd99ba62e765b33bf0f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6:8,9-Diepoxyergost-22-ene-3,7beta-diol 40V, Negative-QTOF	splash10-00b9-6169400000-e870124a9ddb35843fd3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6:8,9-Diepoxyergost-22-ene-3,7beta-diol 10V, Positive-QTOF	splash10-0002-1003900000-917fe03485ef2bcfbddf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6:8,9-Diepoxyergost-22-ene-3,7beta-diol 20V, Positive-QTOF	splash10-0a7j-9204600000-7789c3b20f94ebb4c611	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6:8,9-Diepoxyergost-22-ene-3,7beta-diol 40V, Positive-QTOF	splash10-0a59-9101000000-86bcc39f148713af817f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6:8,9-Diepoxyergost-22-ene-3,7beta-diol 10V, Negative-QTOF	splash10-0006-0000900000-4a1a4016cf02e8b45f39	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6:8,9-Diepoxyergost-22-ene-3,7beta-diol 20V, Negative-QTOF	splash10-0006-0000900000-4a1a4016cf02e8b45f39	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6:8,9-Diepoxyergost-22-ene-3,7beta-diol 40V, Negative-QTOF	splash10-0006-0002900000-c5dcc770479bad9a7ac4	2021-09-22	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

FDB018653

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

78385603

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 5,6:8,9-Diepoxyergost-22-ene-3,7beta-diol (HMDB0033647)

MOL for HMDB0033647 (5,6:8,9-Diepoxyergost-22-ene-3,7beta-diol)

3D MOL for HMDB0033647 (5,6:8,9-Diepoxyergost-22-ene-3,7beta-diol)

3D SDF for HMDB0033647 (5,6:8,9-Diepoxyergost-22-ene-3,7beta-diol)

3D-SDF for HMDB0033647 (5,6:8,9-Diepoxyergost-22-ene-3,7beta-diol)

PDB for HMDB0033647 (5,6:8,9-Diepoxyergost-22-ene-3,7beta-diol)

3D PDB for HMDB0033647 (5,6:8,9-Diepoxyergost-22-ene-3,7beta-diol)

SMILES for HMDB0033647 (5,6:8,9-Diepoxyergost-22-ene-3,7beta-diol)

INCHI for HMDB0033647 (5,6:8,9-Diepoxyergost-22-ene-3,7beta-diol)

Structure for HMDB0033647 (5,6:8,9-Diepoxyergost-22-ene-3,7beta-diol)

3D Structure for HMDB0033647 (5,6:8,9-Diepoxyergost-22-ene-3,7beta-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra