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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:13:16 UTC

Update Date

2022-03-07 02:54:26 UTC

HMDB ID

HMDB0035266

Secondary Accession Numbers

HMDB35266

Metabolite Identification

Common Name

Avenestergenin B2

Description

Avenestergenin B2 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Avenestergenin B2.

Structure

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


  Mrv0541 05061308202D          

 43 48  0  0  0  0            999 V2000
   -0.5200   -2.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406   -2.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8275    3.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0117    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682   -0.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936    0.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5840    3.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8696    3.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5840    2.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551    3.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695    2.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393   -1.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041   -0.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -0.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538   -1.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393    0.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    2.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0117    1.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7669    3.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551    2.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    1.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    1.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249   -1.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393   -0.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041   -1.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972   -0.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0117    2.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683    0.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4406    2.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -1.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972    2.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249   -0.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972    0.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538   -0.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683   -0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0491    3.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    2.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186   -1.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0117   -0.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4406    1.1808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262    2.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 22 11  2  0  0  0  0
 22 12  1  0  0  0  0
 23 18  1  0  0  0  0
 24 17  1  0  0  0  0
 25 13  1  0  0  0  0
 26 17  1  0  0  0  0
 27 14  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 22  1  0  0  0  0
 32  1  1  0  0  0  0
 32  2  1  0  0  0  0
 32 25  1  0  0  0  0
 32 27  1  0  0  0  0
 33  3  1  0  0  0  0
 33 18  1  0  0  0  0
 33 21  1  0  0  0  0
 33 29  1  0  0  0  0
 34  4  1  0  0  0  0
 34 15  1  0  0  0  0
 34 25  1  0  0  0  0
 34 26  1  0  0  0  0
 35  5  1  0  0  0  0
 35 20  1  0  0  0  0
 35 23  1  0  0  0  0
 35 28  1  0  0  0  0
 36  6  1  0  0  0  0
 36 16  1  0  0  0  0
 36 26  1  0  0  0  0
 37  7  1  0  0  0  0
 37 19  1  0  0  0  0
 37 30  1  0  0  0  0
 37 36  1  0  0  0  0
 38 21  2  0  0  0  0
 39 24  2  0  0  0  0
 40 27  1  0  0  0  0
 41 28  1  0  0  0  0
 42 31  2  0  0  0  0
 43 29  1  0  0  0  0
 43 31  1  0  0  0  0
M  END

HMDB0035266
     RDKit          3D
Avenestergenin B2
 95100  0  0  0  0  0  0  0  0999 V2000
    4.3013   -2.1557   -1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071   -1.5135   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4420   -2.1458    0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0411   -3.2068    1.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884   -1.9216   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0109   -1.2926    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501   -1.5436    1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357   -1.8651    2.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2966   -1.4286    1.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8399   -1.1509    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3088   -0.8619    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -1.8219   -0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8229   -1.0024   -2.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580   -0.0872   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925    0.2446   -1.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    1.0240    0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5474    1.3038   -1.8737 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0878    2.9776    0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8605    0.5048    3.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0110    0.2105    1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4541    1.6101    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7195   -0.1847    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9138    2.1371   -2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061308202D          

 43 48  0  0  0  0            999 V2000
   -0.5200   -2.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406   -2.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8275    3.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0117    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682   -0.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936    0.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5840    3.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8696    3.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5840    2.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0491    3.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4186   -1.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0117   -0.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7262    2.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
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 41 28  1  0  0  0  0
 42 31  2  0  0  0  0
 43 29  1  0  0  0  0
 43 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035266

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)C(O)CCC2(C)C1CCC1(C)C2CC(=O)C2C3CC(C)(C=O)C(CC3(C)C(O)CC12C)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H52O6/c1-32(2)25-13-16-36(6)26(34(25,4)15-14-27(32)40)17-24(39)30-23-18-33(3,21-38)29(43-31(42)22-11-9-8-10-12-22)20-35(23,5)28(41)19-37(30,36)7/h8-12,21,23,25-30,40-41H,13-20H2,1-7H3

> <INCHI_KEY>
GQOZPIAGDDOAGV-UHFFFAOYSA-N

> <FORMULA>
C37H52O6

> <MOLECULAR_WEIGHT>
592.8052

> <EXACT_MASS>
592.376389396

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
68.52095199610844

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-formyl-5,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-14-oxo-docosahydropicen-3-yl benzoate

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
5.952223833666665

> <ALOGPS_LOGS>
-6.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.48943328825092

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.678056180380583

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351211857520012

> <JCHEM_POLAR_SURFACE_AREA>
100.90000000000002

> <JCHEM_REFRACTIVITY>
165.36939999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.58e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-formyl-5,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-14-oxo-tetradecahydro-1H-picen-3-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035266
     RDKit          3D
Avenestergenin B2
 95100  0  0  0  0  0  0  0  0999 V2000
    4.3013   -2.1557   -1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4420   -2.1458    0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
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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      -0.971  -4.366   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.009  -4.366   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.011   5.694   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.353   0.664   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.355   0.664   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.354  -1.646   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.095   0.637   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.023   6.054   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.690   6.824   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.023   4.514   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.356   6.054   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.690   3.744   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.687  -3.186   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.314  -0.876   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.019  -0.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.020  -2.416   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.687   1.434   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.688   3.744   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.688  -0.876   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.355   2.204   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.032   5.694   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.356   4.514   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.688   2.204   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.020   2.204   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.353  -2.416   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.687  -0.106   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.314  -2.416   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.021  -0.106   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.355   3.744   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.354   1.434   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.022   3.744   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.019  -3.186   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.021   4.514   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.353  -0.876   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.021   1.434   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.020  -0.876   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.354  -0.106   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.558   7.141   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.020   3.744   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -2.648  -3.186   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.355  -0.876   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      12.022   2.204   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      10.689   4.514   0.000  0.00  0.00           O+0
CONECT    1   32                                                            
CONECT    2   32                                                            
CONECT    3   33                                                            
CONECT    4   34                                                            
CONECT    5   35                                                            
CONECT    6   36                                                            
CONECT    7   37                                                            
CONECT    8    9   10                                                       
CONECT    9    8   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   22                                                       
CONECT   12   10   22                                                       
CONECT   13   16   25                                                       
CONECT   14   15   27                                                       
CONECT   15   14   34                                                       
CONECT   16   13   36                                                       
CONECT   17   24   26                                                       
CONECT   18   23   33                                                       
CONECT   19   28   37                                                       
CONECT   20   29   35                                                       
CONECT   21   33   38                                                       
CONECT   22   11   12   31                                                  
CONECT   23   18   30   35                                                  
CONECT   24   17   30   39                                                  
CONECT   25   13   32   34                                                  
CONECT   26   17   34   36                                                  
CONECT   27   14   32   40                                                  
CONECT   28   19   35   41                                                  
CONECT   29   20   33   43                                                  
CONECT   30   23   24   37                                                  
CONECT   31   22   42   43                                                  
CONECT   32    1    2   25   27                                             
CONECT   33    3   18   21   29                                             
CONECT   34    4   15   25   26                                             
CONECT   35    5   20   23   28                                             
CONECT   36    6   16   26   37                                             
CONECT   37    7   19   30   36                                             
CONECT   38   21                                                            
CONECT   39   24                                                            
CONECT   40   27                                                            
CONECT   41   28                                                            
CONECT   42   31                                                            
CONECT   43   29   31                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

COMPND    HMDB0035266
HETATM    1  C1  UNL     1       4.301  -2.156  -1.539  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.707  -1.513  -0.293  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.442  -2.146   0.865  1.00  0.00           C  
HETATM    4  O1  UNL     1       4.041  -3.207   1.269  1.00  0.00           O  
HETATM    5  C4  UNL     1       2.288  -1.922  -0.208  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.438  -1.173   0.782  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.011  -1.293   0.308  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.850  -1.544   1.489  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.336  -1.865   2.564  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.297  -1.429   1.441  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.840  -1.151   0.041  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.309  -0.862   0.057  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.001  -1.822  -0.949  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.003  -1.120   1.366  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.346   0.090   2.190  1.00  0.00           C  
HETATM   16  C14 UNL     1      -6.264   1.040   1.511  1.00  0.00           C  
HETATM   17  O3  UNL     1      -7.612   0.688   1.760  1.00  0.00           O  
HETATM   18  C15 UNL     1      -5.983   1.058   0.067  1.00  0.00           C  
HETATM   19  C16 UNL     1      -5.988   2.541  -0.362  1.00  0.00           C  
HETATM   20  C17 UNL     1      -7.182   0.456  -0.679  1.00  0.00           C  
HETATM   21  C18 UNL     1      -4.707   0.501  -0.401  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.541   1.438  -0.115  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.521   1.046  -1.181  1.00  0.00           C  
HETATM   24  C21 UNL     1      -1.965  -0.315  -0.807  1.00  0.00           C  
HETATM   25  C22 UNL     1      -1.823  -1.002  -2.191  1.00  0.00           C  
HETATM   26  C23 UNL     1      -0.558  -0.087  -0.357  1.00  0.00           C  
HETATM   27  C24 UNL     1       0.293   0.245  -1.597  1.00  0.00           C  
HETATM   28  C25 UNL     1      -0.369   1.024   0.605  1.00  0.00           C  
HETATM   29  C26 UNL     1       1.064   1.339   0.919  1.00  0.00           C  
HETATM   30  O4  UNL     1       1.680   2.173  -0.015  1.00  0.00           O  
HETATM   31  C27 UNL     1       1.899   0.121   1.276  1.00  0.00           C  
HETATM   32  C28 UNL     1       1.842   0.120   2.834  1.00  0.00           C  
HETATM   33  C29 UNL     1       3.335   0.490   1.011  1.00  0.00           C  
HETATM   34  C30 UNL     1       3.964  -0.049  -0.215  1.00  0.00           C  
HETATM   35  O5  UNL     1       5.388   0.090  -0.003  1.00  0.00           O  
HETATM   36  C31 UNL     1       6.164   0.809  -0.904  1.00  0.00           C  
HETATM   37  O6  UNL     1       5.547   1.304  -1.874  1.00  0.00           O  
HETATM   38  C32 UNL     1       7.588   0.950  -0.693  1.00  0.00           C  
HETATM   39  C33 UNL     1       8.226   0.391   0.387  1.00  0.00           C  
HETATM   40  C34 UNL     1       9.607   0.549   0.556  1.00  0.00           C  
HETATM   41  C35 UNL     1      10.347   1.271  -0.362  1.00  0.00           C  
HETATM   42  C36 UNL     1       9.714   1.826  -1.434  1.00  0.00           C  
HETATM   43  C37 UNL     1       8.334   1.664  -1.597  1.00  0.00           C  
HETATM   44  H1  UNL     1       3.881  -3.203  -1.569  1.00  0.00           H  
HETATM   45  H2  UNL     1       5.395  -2.288  -1.449  1.00  0.00           H  
HETATM   46  H3  UNL     1       3.976  -1.669  -2.457  1.00  0.00           H  
HETATM   47  H4  UNL     1       5.312  -1.641   1.312  1.00  0.00           H  
HETATM   48  H5  UNL     1       1.844  -1.944  -1.227  1.00  0.00           H  
HETATM   49  H6  UNL     1       2.332  -3.041   0.010  1.00  0.00           H  
HETATM   50  H7  UNL     1       1.459  -1.892   1.674  1.00  0.00           H  
HETATM   51  H8  UNL     1      -0.072  -2.186  -0.356  1.00  0.00           H  
HETATM   52  H9  UNL     1      -2.632  -0.734   2.200  1.00  0.00           H  
HETATM   53  H10 UNL     1      -2.642  -2.449   1.815  1.00  0.00           H  
HETATM   54  H11 UNL     1      -2.742  -2.207  -0.391  1.00  0.00           H  
HETATM   55  H12 UNL     1      -5.222  -1.320  -1.896  1.00  0.00           H  
HETATM   56  H13 UNL     1      -5.958  -2.202  -0.556  1.00  0.00           H  
HETATM   57  H14 UNL     1      -4.356  -2.740  -1.082  1.00  0.00           H  
HETATM   58  H15 UNL     1      -6.021  -1.604   1.197  1.00  0.00           H  
HETATM   59  H16 UNL     1      -4.521  -1.828   2.037  1.00  0.00           H  
HETATM   60  H17 UNL     1      -4.532   0.630   2.649  1.00  0.00           H  
HETATM   61  H18 UNL     1      -5.932  -0.340   3.063  1.00  0.00           H  
HETATM   62  H19 UNL     1      -6.157   2.052   2.003  1.00  0.00           H  
HETATM   63  H20 UNL     1      -8.220   1.401   1.499  1.00  0.00           H  
HETATM   64  H21 UNL     1      -7.058   2.866  -0.521  1.00  0.00           H  
HETATM   65  H22 UNL     1      -5.618   3.187   0.460  1.00  0.00           H  
HETATM   66  H23 UNL     1      -5.488   2.687  -1.318  1.00  0.00           H  
HETATM   67  H24 UNL     1      -6.972   0.334  -1.750  1.00  0.00           H  
HETATM   68  H25 UNL     1      -7.588  -0.429  -0.178  1.00  0.00           H  
HETATM   69  H26 UNL     1      -8.000   1.233  -0.623  1.00  0.00           H  
HETATM   70  H27 UNL     1      -4.806   0.488  -1.533  1.00  0.00           H  
HETATM   71  H28 UNL     1      -3.079   1.202   0.845  1.00  0.00           H  
HETATM   72  H29 UNL     1      -3.809   2.492  -0.177  1.00  0.00           H  
HETATM   73  H30 UNL     1      -3.127   1.007  -2.139  1.00  0.00           H  
HETATM   74  H31 UNL     1      -1.790   1.818  -1.369  1.00  0.00           H  
HETATM   75  H32 UNL     1      -1.638  -0.295  -2.988  1.00  0.00           H  
HETATM   76  H33 UNL     1      -2.879  -1.371  -2.382  1.00  0.00           H  
HETATM   77  H34 UNL     1      -1.230  -1.908  -2.139  1.00  0.00           H  
HETATM   78  H35 UNL     1       1.347   0.365  -1.367  1.00  0.00           H  
HETATM   79  H36 UNL     1       0.260  -0.564  -2.358  1.00  0.00           H  
HETATM   80  H37 UNL     1      -0.034   1.154  -2.104  1.00  0.00           H  
HETATM   81  H38 UNL     1      -0.859   1.975   0.404  1.00  0.00           H  
HETATM   82  H39 UNL     1      -0.813   0.680   1.588  1.00  0.00           H  
HETATM   83  H40 UNL     1       0.959   2.046   1.809  1.00  0.00           H  
HETATM   84  H41 UNL     1       2.088   2.978   0.326  1.00  0.00           H  
HETATM   85  H42 UNL     1       2.573   0.860   3.249  1.00  0.00           H  
HETATM   86  H43 UNL     1       2.122  -0.858   3.214  1.00  0.00           H  
HETATM   87  H44 UNL     1       0.860   0.505   3.180  1.00  0.00           H  
HETATM   88  H45 UNL     1       4.011   0.210   1.877  1.00  0.00           H  
HETATM   89  H46 UNL     1       3.454   1.610   0.972  1.00  0.00           H  
HETATM   90  H47 UNL     1       3.692   0.494  -1.154  1.00  0.00           H  
HETATM   91  H48 UNL     1       7.720  -0.185   1.144  1.00  0.00           H  
HETATM   92  H49 UNL     1      10.145   0.126   1.390  1.00  0.00           H  
HETATM   93  H50 UNL     1      11.432   1.404  -0.242  1.00  0.00           H  
HETATM   94  H51 UNL     1      10.290   2.392  -2.155  1.00  0.00           H  
HETATM   95  H52 UNL     1       7.914   2.137  -2.475  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3    5   34
CONECT    3    4    4   47
CONECT    5    6   48   49
CONECT    6    7   31   50
CONECT    7    8   26   51
CONECT    8    9    9   10
CONECT   10   11   52   53
CONECT   11   12   24   54
CONECT   12   13   14   21
CONECT   13   55   56   57
CONECT   14   15   58   59
CONECT   15   16   60   61
CONECT   16   17   18   62
CONECT   17   63
CONECT   18   19   20   21
CONECT   19   64   65   66
CONECT   20   67   68   69
CONECT   21   22   70
CONECT   22   23   71   72
CONECT   23   24   73   74
CONECT   24   25   26
CONECT   25   75   76   77
CONECT   26   27   28
CONECT   27   78   79   80
CONECT   28   29   81   82
CONECT   29   30   31   83
CONECT   30   84
CONECT   31   32   33
CONECT   32   85   86   87
CONECT   33   34   88   89
CONECT   34   35   90
CONECT   35   36
CONECT   36   37   37   38
CONECT   38   39   39   43
CONECT   39   40   91
CONECT   40   41   41   92
CONECT   41   42   93
CONECT   42   43   43   94
CONECT   43   95
END

HMDB0035266
     RDKit          3D
Avenestergenin B2
 95100  0  0  0  0  0  0  0  0999 V2000
    4.3013   -2.1557   -1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071   -1.5135   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4420   -2.1458    0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0411   -3.2068    1.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884   -1.9216   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4384   -1.1730    0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109   -1.2926    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501   -1.5436    1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357   -1.8651    2.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2966   -1.4286    1.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8399   -1.1509    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3088   -0.8619    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -1.8219   -0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0025   -1.1204    1.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3461    0.0901    2.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2637    1.0396    1.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6117    0.6879    1.7598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9826    1.0581    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9883    2.5413   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1818    0.4557   -0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7068    0.5010   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5413    1.4383   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208    1.0455   -1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650   -0.3154   -0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229   -1.0024   -2.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580   -0.0872   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925    0.2446   -1.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    1.0240    0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640    1.3395    0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6803    2.1726   -0.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989    0.1207    1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8423    0.1199    2.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3351    0.4896    1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644   -0.0494   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881    0.0902   -0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1638    0.8091   -0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5474    1.3038   -1.8737 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5885    0.9499   -0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2264    0.3907    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067    0.5492    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3469    1.2710   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7144    1.8261   -1.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3344    1.6638   -1.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813   -3.2032   -1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3948   -2.2877   -1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9763   -1.6692   -2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124   -1.6409    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8440   -1.9437   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320   -3.0411    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593   -1.8919    1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721   -2.1860   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6321   -0.7342    2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423   -2.4489    1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7420   -2.2070   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2221   -1.3204   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9585   -2.2016   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3556   -2.7401   -1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0209   -1.6038    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5212   -1.8281    2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5324    0.6301    2.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9316   -0.3400    3.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1573    2.0515    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2200    1.4010    1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0582    2.8662   -0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6181    3.1865    0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4877    2.6867   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9722    0.3336   -1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5875   -0.4287   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0004    1.2332   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8065    0.4876   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792    1.2023    0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8090    2.4917   -0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1272    1.0066   -2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898    1.8179   -1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376   -0.2951   -2.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8787   -1.3707   -2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303   -1.9085   -2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469    0.3646   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596   -0.5636   -2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338    1.1541   -2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588    1.9750    0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132    0.6800    1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589    2.0464    1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878    2.9776    0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5728    0.8599    3.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216   -0.8583    3.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8605    0.5048    3.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0110    0.2105    1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4541    1.6101    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915    0.4937   -1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7195   -0.1847    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1452    0.1262    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4322    1.4042   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2901    2.3918   -2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9138    2.1371   -2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Formyl-5,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-14-oxo-docosahydropicen-3-yl benzoic acid	HMDB

Chemical Formula

C₃₇H₅₂O₆

Average Molecular Weight

592.8052

Monoisotopic Molecular Weight

592.376389396

IUPAC Name

2-formyl-5,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-14-oxo-docosahydropicen-3-yl benzoate

Traditional Name

2-formyl-5,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-14-oxo-tetradecahydro-1H-picen-3-yl benzoate

CAS Registry Number

90578-32-8

SMILES

CC1(C)C(O)CCC2(C)C1CCC1(C)C2CC(=O)C2C3CC(C)(C=O)C(CC3(C)C(O)CC12C)OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C37H52O6/c1-32(2)25-13-16-36(6)26(34(25,4)15-14-27(32)40)17-24(39)30-23-18-33(3,21-38)29(43-31(42)22-11-9-8-10-12-22)20-35(23,5)28(41)19-37(30,36)7/h8-12,21,23,25-30,40-41H,13-20H2,1-7H3

InChI Key

GQOZPIAGDDOAGV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Aldehyde
Carbonyl group
Organic oxide
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0035266)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035266)

Source

Endogenous

Endogenous (HMDB: HMDB0035266)

Plant

Poaceae (HMDB: HMDB0035266)

Animal

Animal (HMDB: HMDB0035266)

Exogenous

Food

Food (HMDB: HMDB0035266)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035266)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035266)

Cellular process

Cell signaling (HMDB: HMDB0035266)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035266)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035266)

Nutrient

Nutrient (HMDB: HMDB0035266)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035266)

Emulsifier (HMDB: HMDB0035266)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	177 - 178 °C	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	0.00056 g/L	ALOGPS
logP	4.72	ALOGPS
logP	5.95	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	14.68	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	165.37 m³·mol⁻¹	ChemAxon
Polarizability	68.52 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	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]+	230.984	31661259
DarkChem	[M-H]-	220.486	31661259
DeepCCS	[M-2H]-	265.309	30932474
DeepCCS	[M+Na]+	240.229	30932474
AllCCS	[M+H]+	245.6	32859911
AllCCS	[M+H-H2O]+	244.7	32859911
AllCCS	[M+NH4]+	246.5	32859911
AllCCS	[M+Na]+	246.7	32859911
AllCCS	[M-H]-	225.2	32859911
AllCCS	[M+Na-2H]-	228.6	32859911
AllCCS	[M+HCOO]-	232.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Avenestergenin B2	CC1(C)C(O)CCC2(C)C1CCC1(C)C2CC(=O)C2C3CC(C)(C=O)C(CC3(C)C(O)CC12C)OC(=O)C1=CC=CC=C1	3500.9	Standard polar	33892256
Avenestergenin B2	CC1(C)C(O)CCC2(C)C1CCC1(C)C2CC(=O)C2C3CC(C)(C=O)C(CC3(C)C(O)CC12C)OC(=O)C1=CC=CC=C1	4319.2	Standard non polar	33892256
Avenestergenin B2	CC1(C)C(O)CCC2(C)C1CCC1(C)C2CC(=O)C2C3CC(C)(C=O)C(CC3(C)C(O)CC12C)OC(=O)C1=CC=CC=C1	5030.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Avenestergenin B2,1TMS,isomer #1	CC1(C=O)CC2C3C(=O)CC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(C)CC1OC(=O)C1=CC=CC=C1	4773.0	Semi standard non polar	33892256
Avenestergenin B2,1TMS,isomer #2	CC1(C=O)CC2C3C(=O)CC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(C)CC1OC(=O)C1=CC=CC=C1	4766.2	Semi standard non polar	33892256
Avenestergenin B2,1TMS,isomer #3	CC1(C=O)CC2C3=C(O[Si](C)(C)C)CC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(C)CC1OC(=O)C1=CC=CC=C1	4646.6	Semi standard non polar	33892256
Avenestergenin B2,1TMS,isomer #4	CC1(C=O)CC2C3C(O[Si](C)(C)C)=CC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(C)CC1OC(=O)C1=CC=CC=C1	4722.7	Semi standard non polar	33892256
Avenestergenin B2,2TMS,isomer #1	CC1(C=O)CC2C3C(=O)CC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(C)CC1OC(=O)C1=CC=CC=C1	4642.4	Semi standard non polar	33892256
Avenestergenin B2,2TMS,isomer #2	CC1(C=O)CC2C3=C(O[Si](C)(C)C)CC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(C)CC1OC(=O)C1=CC=CC=C1	4556.7	Semi standard non polar	33892256
Avenestergenin B2,2TMS,isomer #3	CC1(C=O)CC2C3C(O[Si](C)(C)C)=CC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(C)CC1OC(=O)C1=CC=CC=C1	4580.8	Semi standard non polar	33892256
Avenestergenin B2,2TMS,isomer #4	CC1(C=O)CC2C3=C(O[Si](C)(C)C)CC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(C)CC1OC(=O)C1=CC=CC=C1	4573.3	Semi standard non polar	33892256
Avenestergenin B2,2TMS,isomer #5	CC1(C=O)CC2C3C(O[Si](C)(C)C)=CC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(C)CC1OC(=O)C1=CC=CC=C1	4581.6	Semi standard non polar	33892256
Avenestergenin B2,3TMS,isomer #1	CC1(C=O)CC2C3=C(O[Si](C)(C)C)CC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(C)CC1OC(=O)C1=CC=CC=C1	4472.2	Semi standard non polar	33892256
Avenestergenin B2,3TMS,isomer #1	CC1(C=O)CC2C3=C(O[Si](C)(C)C)CC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(C)CC1OC(=O)C1=CC=CC=C1	4324.2	Standard non polar	33892256
Avenestergenin B2,3TMS,isomer #2	CC1(C=O)CC2C3C(O[Si](C)(C)C)=CC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(C)CC1OC(=O)C1=CC=CC=C1	4438.1	Semi standard non polar	33892256
Avenestergenin B2,3TMS,isomer #2	CC1(C=O)CC2C3C(O[Si](C)(C)C)=CC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(C)CC1OC(=O)C1=CC=CC=C1	4161.7	Standard non polar	33892256
Avenestergenin B2,1TBDMS,isomer #1	CC1(C=O)CC2C3C(=O)CC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(C)CC1OC(=O)C1=CC=CC=C1	4994.6	Semi standard non polar	33892256
Avenestergenin B2,1TBDMS,isomer #2	CC1(C=O)CC2C3C(=O)CC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(C)CC1OC(=O)C1=CC=CC=C1	4977.0	Semi standard non polar	33892256
Avenestergenin B2,1TBDMS,isomer #3	CC1(C=O)CC2C3=C(O[Si](C)(C)C(C)(C)C)CC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(C)CC1OC(=O)C1=CC=CC=C1	4918.9	Semi standard non polar	33892256
Avenestergenin B2,1TBDMS,isomer #4	CC1(C=O)CC2C3C(O[Si](C)(C)C(C)(C)C)=CC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(C)CC1OC(=O)C1=CC=CC=C1	4956.4	Semi standard non polar	33892256
Avenestergenin B2,2TBDMS,isomer #1	CC1(C=O)CC2C3C(=O)CC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(C)CC1OC(=O)C1=CC=CC=C1	5096.3	Semi standard non polar	33892256
Avenestergenin B2,2TBDMS,isomer #2	CC1(C=O)CC2C3=C(O[Si](C)(C)C(C)(C)C)CC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(C)CC1OC(=O)C1=CC=CC=C1	5041.3	Semi standard non polar	33892256
Avenestergenin B2,2TBDMS,isomer #3	CC1(C=O)CC2C3C(O[Si](C)(C)C(C)(C)C)=CC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(C)CC1OC(=O)C1=CC=CC=C1	5041.1	Semi standard non polar	33892256
Avenestergenin B2,2TBDMS,isomer #4	CC1(C=O)CC2C3=C(O[Si](C)(C)C(C)(C)C)CC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(C)CC1OC(=O)C1=CC=CC=C1	5051.9	Semi standard non polar	33892256
Avenestergenin B2,2TBDMS,isomer #5	CC1(C=O)CC2C3C(O[Si](C)(C)C(C)(C)C)=CC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(C)CC1OC(=O)C1=CC=CC=C1	5035.8	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 - Avenestergenin B2 GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-3431229000-0120deff626326ed9ea6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin B2 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0231190000-c4603da0b837ee5ea871	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin B2 GC-MS ("Avenestergenin B2,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin B2 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin B2 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin B2 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin B2 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin B2 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin B2 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin B2 GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin B2 GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin B2 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin B2 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin B2 GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin B2 GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin B2 GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin B2 GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin B2 GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin B2 GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin B2 GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-15	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 - Avenestergenin B2 10V, Positive-QTOF	splash10-056r-0100190000-024c17e552dbe3fd08c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenestergenin B2 20V, Positive-QTOF	splash10-0a4i-0400490000-e2228e1441f4e6332852	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenestergenin B2 40V, Positive-QTOF	splash10-0a4i-1900230000-14741ddcb5bd695dc886	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenestergenin B2 10V, Negative-QTOF	splash10-0006-0000190000-77ab12d63a0c31bf6965	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenestergenin B2 20V, Negative-QTOF	splash10-00dl-2300290000-082ae94c3874adce9980	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenestergenin B2 40V, Negative-QTOF	splash10-0fi0-7602920000-2a963c8d81c1c6c49f60	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenestergenin B2 10V, Negative-QTOF	splash10-0006-0100090000-f6be1a52f6c1a676afda	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenestergenin B2 20V, Negative-QTOF	splash10-004i-9200000000-793be0bcfcfdac54e39e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenestergenin B2 40V, Negative-QTOF	splash10-004i-9000000000-11ad741c23c744bfcf12	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenestergenin B2 10V, Positive-QTOF	splash10-0006-0000590000-bc989caf845dbbb3fd9d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenestergenin B2 20V, Positive-QTOF	splash10-0a4u-0301490000-fecfd464e8f8a59cb715	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenestergenin B2 40V, Positive-QTOF	splash10-0a6r-9715360000-5ee836525ed4f8118a7e	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013927

KNApSAcK ID

Not Available

Chemspider ID

35013891

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73816172

PDB ID

Not Available

ChEBI ID

172763

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 Avenestergenin B2 (HMDB0035266)

MOL for HMDB0035266 (Avenestergenin B2)

3D MOL for HMDB0035266 (Avenestergenin B2)

3D SDF for HMDB0035266 (Avenestergenin B2)

3D-SDF for HMDB0035266 (Avenestergenin B2)

PDB for HMDB0035266 (Avenestergenin B2)

3D PDB for HMDB0035266 (Avenestergenin B2)

SMILES for HMDB0035266 (Avenestergenin B2)

INCHI for HMDB0035266 (Avenestergenin B2)

Structure for HMDB0035266 (Avenestergenin B2)

3D Structure for HMDB0035266 (Avenestergenin B2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra