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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:12:58 UTC

Update Date

2022-03-07 02:54:26 UTC

HMDB ID

HMDB0035262

Secondary Accession Numbers

HMDB35262

Metabolite Identification

Common Name

Avenestergenin A2

Description

Avenestergenin A2 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 A2.

Structure

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


  Mrv0541 05061308202D          

 44 49  0  0  0  0            999 V2000
    6.3608    0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760    2.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195   -0.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496    1.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760    0.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098    1.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4063   -2.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4063   -1.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6918   -2.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6918   -1.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9773   -2.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471    1.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471    3.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616    3.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616    0.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6905    2.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    1.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6905   -0.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339   -0.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8305    1.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5484   -1.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2629   -0.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 22 10  2  0  0  0  0
 22 11  1  0  0  0  0
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 38 20  2  0  0  0  0
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 41 27  1  0  0  0  0
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 43 31  2  0  0  0  0
 44 29  1  0  0  0  0
 44 31  1  0  0  0  0
M  END

HMDB0035262
     RDKit          3D
Avenestergenin A2
 96101  0  0  0  0  0  0  0  0999 V2000
    4.2258   -1.0525    2.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061308202D          

 44 49  0  0  0  0            999 V2000
    6.3608    0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760    2.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195   -0.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496    1.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760    0.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0035262

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(CC2C3C(=O)CC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(C)CC1OC(=O)C1=CC=CC=C1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H52O7/c1-32(20-38)17-23-30-24(40)16-26-33(2)14-13-27(41)35(4,21-39)25(33)12-15-36(26,5)37(30,6)18-28(42)34(23,3)19-29(32)44-31(43)22-10-8-7-9-11-22/h7-11,20,23,25-30,39,41-42H,12-19,21H2,1-6H3

> <INCHI_KEY>
JRDPVKHVHJVBRF-UHFFFAOYSA-N

> <FORMULA>
C37H52O7

> <MOLECULAR_WEIGHT>
608.8046

> <EXACT_MASS>
608.371304018

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
69.54337523075597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
4.671452676999999

> <ALOGPS_LOGS>
-5.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.794690668799511

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.270443441597447

> <JCHEM_PKA_STRONGEST_BASIC>
-2.785442599667226

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
167.14409999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.60e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035262
     RDKit          3D
Avenestergenin A2
 96101  0  0  0  0  0  0  0  0999 V2000
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 28 81  1  0
 29 82  1  0
 29 83  1  0
 30 84  1  0
 31 85  1  0
 33 86  1  0
 33 87  1  0
 33 88  1  0
 34 89  1  0
 34 90  1  0
 35 91  1  0
 40 92  1  0
 41 93  1  0
 42 94  1  0
 43 95  1  0
 44 96  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      11.873   1.182   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.689   5.299   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.690  -1.631   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.839   3.082   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.689   0.679   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.058   2.939   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.692  -4.711   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.692  -3.171   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.358  -5.481   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.358  -2.401   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.024  -4.711   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.021   2.219   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.021   6.839   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.355   6.069   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.355   1.449   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.022   4.529   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.023   2.219   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.022  -0.091   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.023  -0.861   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.884   2.896   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.829   4.797   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.024  -3.171   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.690   1.449   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.356   3.759   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.021   3.759   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.689   3.759   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.312   6.069   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.356  -0.861   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.357  -0.091   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.356   2.219   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.691  -2.401   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.357   1.449   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.355   4.529   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.690  -0.091   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.312   4.529   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.689   2.219   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.022   1.449   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.400   3.163   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.819   3.617   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.690   4.529   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.646   6.839   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       6.356  -2.401   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      10.357  -3.171   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      11.691  -0.861   0.000  0.00  0.00           O+0
CONECT    1   32                                                            
CONECT    2   33                                                            
CONECT    3   34                                                            
CONECT    4   35                                                            
CONECT    5   36                                                            
CONECT    6   37                                                            
CONECT    7    8    9                                                       
CONECT    8    7   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   22                                                       
CONECT   11    9   22                                                       
CONECT   12   15   25                                                       
CONECT   13   14   27                                                       
CONECT   14   13   33                                                       
CONECT   15   12   36                                                       
CONECT   16   24   26                                                       
CONECT   17   23   32                                                       
CONECT   18   28   37                                                       
CONECT   19   29   34                                                       
CONECT   20   32   38                                                       
CONECT   21   35   39                                                       
CONECT   22   10   11   31                                                  
CONECT   23   17   30   34                                                  
CONECT   24   16   30   40                                                  
CONECT   25   12   33   35                                                  
CONECT   26   16   33   36                                                  
CONECT   27   13   35   41                                                  
CONECT   28   18   34   42                                                  
CONECT   29   19   32   44                                                  
CONECT   30   23   24   37                                                  
CONECT   31   22   43   44                                                  
CONECT   32    1   17   20   29                                             
CONECT   33    2   14   25   26                                             
CONECT   34    3   19   23   28                                             
CONECT   35    4   21   25   27                                             
CONECT   36    5   15   26   37                                             
CONECT   37    6   18   30   36                                             
CONECT   38   20                                                            
CONECT   39   21                                                            
CONECT   40   24                                                            
CONECT   41   27                                                            
CONECT   42   28                                                            
CONECT   43   31                                                            
CONECT   44   29   31                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

COMPND    HMDB0035262
HETATM    1  C1  UNL     1       4.226  -1.052   2.470  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.970  -1.365   1.013  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.888  -2.438   0.581  1.00  0.00           C  
HETATM    4  O1  UNL     1       5.907  -2.643   1.193  1.00  0.00           O  
HETATM    5  C4  UNL     1       2.578  -1.810   0.733  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.506  -0.770   1.020  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.190  -1.276   0.586  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.687  -1.385   1.793  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.293  -1.194   2.935  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.105  -1.748   1.527  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.627  -0.677   0.617  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.097  -0.563   0.640  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.683  -1.927   1.077  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.409   0.342   1.852  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.532   1.778   1.452  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.569   2.040   0.427  1.00  0.00           C  
HETATM   17  O3  UNL     1      -6.730   2.511   1.048  1.00  0.00           O  
HETATM   18  C15 UNL     1      -5.923   0.864  -0.400  1.00  0.00           C  
HETATM   19  C16 UNL     1      -6.307   1.414  -1.787  1.00  0.00           C  
HETATM   20  C17 UNL     1      -7.208   0.168   0.074  1.00  0.00           C  
HETATM   21  O4  UNL     1      -8.282   1.085   0.010  1.00  0.00           O  
HETATM   22  C18 UNL     1      -4.799  -0.147  -0.593  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.949   0.258  -1.751  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.479   0.291  -1.561  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.942  -0.835  -0.696  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.285  -2.116  -1.428  1.00  0.00           C  
HETATM   27  C23 UNL     1      -0.442  -0.641  -0.595  1.00  0.00           C  
HETATM   28  C24 UNL     1       0.083  -1.350  -1.860  1.00  0.00           C  
HETATM   29  C25 UNL     1      -0.083   0.813  -0.807  1.00  0.00           C  
HETATM   30  C26 UNL     1       1.421   1.003  -0.763  1.00  0.00           C  
HETATM   31  O5  UNL     1       1.621   2.402  -0.871  1.00  0.00           O  
HETATM   32  C27 UNL     1       1.872   0.616   0.605  1.00  0.00           C  
HETATM   33  C28 UNL     1       1.174   1.605   1.559  1.00  0.00           C  
HETATM   34  C29 UNL     1       3.321   0.939   0.735  1.00  0.00           C  
HETATM   35  C30 UNL     1       4.187  -0.114   0.151  1.00  0.00           C  
HETATM   36  O6  UNL     1       5.541   0.217   0.055  1.00  0.00           O  
HETATM   37  C31 UNL     1       6.287   0.243  -1.113  1.00  0.00           C  
HETATM   38  O7  UNL     1       5.697  -0.054  -2.166  1.00  0.00           O  
HETATM   39  C32 UNL     1       7.710   0.607  -1.106  1.00  0.00           C  
HETATM   40  C33 UNL     1       8.422   0.628  -2.265  1.00  0.00           C  
HETATM   41  C34 UNL     1       9.770   0.975  -2.246  1.00  0.00           C  
HETATM   42  C35 UNL     1      10.397   1.299  -1.058  1.00  0.00           C  
HETATM   43  C36 UNL     1       9.661   1.273   0.112  1.00  0.00           C  
HETATM   44  C37 UNL     1       8.324   0.926   0.071  1.00  0.00           C  
HETATM   45  H1  UNL     1       4.367  -2.010   3.010  1.00  0.00           H  
HETATM   46  H2  UNL     1       3.417  -0.513   2.960  1.00  0.00           H  
HETATM   47  H3  UNL     1       5.186  -0.501   2.523  1.00  0.00           H  
HETATM   48  H4  UNL     1       4.651  -3.036  -0.278  1.00  0.00           H  
HETATM   49  H5  UNL     1       2.372  -2.677   1.432  1.00  0.00           H  
HETATM   50  H6  UNL     1       2.539  -2.236  -0.263  1.00  0.00           H  
HETATM   51  H7  UNL     1       1.553  -0.713   2.157  1.00  0.00           H  
HETATM   52  H8  UNL     1       0.302  -2.374   0.299  1.00  0.00           H  
HETATM   53  H9  UNL     1      -2.692  -1.860   2.457  1.00  0.00           H  
HETATM   54  H10 UNL     1      -2.046  -2.764   1.047  1.00  0.00           H  
HETATM   55  H11 UNL     1      -2.198   0.298   1.013  1.00  0.00           H  
HETATM   56  H12 UNL     1      -5.663  -2.102   0.540  1.00  0.00           H  
HETATM   57  H13 UNL     1      -4.056  -2.764   0.802  1.00  0.00           H  
HETATM   58  H14 UNL     1      -4.908  -1.985   2.137  1.00  0.00           H  
HETATM   59  H15 UNL     1      -3.528   0.313   2.566  1.00  0.00           H  
HETATM   60  H16 UNL     1      -5.227  -0.040   2.465  1.00  0.00           H  
HETATM   61  H17 UNL     1      -4.754   2.350   2.376  1.00  0.00           H  
HETATM   62  H18 UNL     1      -3.514   2.141   1.129  1.00  0.00           H  
HETATM   63  H19 UNL     1      -5.194   2.868  -0.235  1.00  0.00           H  
HETATM   64  H20 UNL     1      -7.125   3.277   0.561  1.00  0.00           H  
HETATM   65  H21 UNL     1      -5.902   2.436  -1.942  1.00  0.00           H  
HETATM   66  H22 UNL     1      -6.080   0.698  -2.594  1.00  0.00           H  
HETATM   67  H23 UNL     1      -7.418   1.570  -1.841  1.00  0.00           H  
HETATM   68  H24 UNL     1      -7.118  -0.280   1.066  1.00  0.00           H  
HETATM   69  H25 UNL     1      -7.490  -0.647  -0.624  1.00  0.00           H  
HETATM   70  H26 UNL     1      -8.634   1.163   0.912  1.00  0.00           H  
HETATM   71  H27 UNL     1      -5.405  -1.031  -0.989  1.00  0.00           H  
HETATM   72  H28 UNL     1      -4.180  -0.317  -2.699  1.00  0.00           H  
HETATM   73  H29 UNL     1      -4.225   1.316  -2.047  1.00  0.00           H  
HETATM   74  H30 UNL     1      -2.006   0.218  -2.561  1.00  0.00           H  
HETATM   75  H31 UNL     1      -2.230   1.230  -1.025  1.00  0.00           H  
HETATM   76  H32 UNL     1      -3.389  -2.215  -1.429  1.00  0.00           H  
HETATM   77  H33 UNL     1      -2.007  -2.023  -2.501  1.00  0.00           H  
HETATM   78  H34 UNL     1      -1.887  -3.023  -0.959  1.00  0.00           H  
HETATM   79  H35 UNL     1      -0.333  -0.899  -2.784  1.00  0.00           H  
HETATM   80  H36 UNL     1      -0.134  -2.445  -1.812  1.00  0.00           H  
HETATM   81  H37 UNL     1       1.172  -1.266  -1.960  1.00  0.00           H  
HETATM   82  H38 UNL     1      -0.362   1.150  -1.823  1.00  0.00           H  
HETATM   83  H39 UNL     1      -0.493   1.476  -0.018  1.00  0.00           H  
HETATM   84  H40 UNL     1       1.963   0.565  -1.590  1.00  0.00           H  
HETATM   85  H41 UNL     1       1.657   2.679  -1.830  1.00  0.00           H  
HETATM   86  H42 UNL     1       1.148   2.625   1.077  1.00  0.00           H  
HETATM   87  H43 UNL     1       0.192   1.274   1.877  1.00  0.00           H  
HETATM   88  H44 UNL     1       1.824   1.750   2.462  1.00  0.00           H  
HETATM   89  H45 UNL     1       3.539   1.162   1.803  1.00  0.00           H  
HETATM   90  H46 UNL     1       3.483   1.924   0.205  1.00  0.00           H  
HETATM   91  H47 UNL     1       3.806  -0.355  -0.861  1.00  0.00           H  
HETATM   92  H48 UNL     1       7.979   0.384  -3.212  1.00  0.00           H  
HETATM   93  H49 UNL     1      10.350   0.997  -3.157  1.00  0.00           H  
HETATM   94  H50 UNL     1      11.454   1.575  -1.017  1.00  0.00           H  
HETATM   95  H51 UNL     1      10.138   1.526   1.059  1.00  0.00           H  
HETATM   96  H52 UNL     1       7.784   0.917   1.001  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3    5   35
CONECT    3    4    4   48
CONECT    5    6   49   50
CONECT    6    7   32   51
CONECT    7    8   27   52
CONECT    8    9    9   10
CONECT   10   11   53   54
CONECT   11   12   25   55
CONECT   12   13   14   22
CONECT   13   56   57   58
CONECT   14   15   59   60
CONECT   15   16   61   62
CONECT   16   17   18   63
CONECT   17   64
CONECT   18   19   20   22
CONECT   19   65   66   67
CONECT   20   21   68   69
CONECT   21   70
CONECT   22   23   71
CONECT   23   24   72   73
CONECT   24   25   74   75
CONECT   25   26   27
CONECT   26   76   77   78
CONECT   27   28   29
CONECT   28   79   80   81
CONECT   29   30   82   83
CONECT   30   31   32   84
CONECT   31   85
CONECT   32   33   34
CONECT   33   86   87   88
CONECT   34   35   89   90
CONECT   35   36   91
CONECT   36   37
CONECT   37   38   38   39
CONECT   39   40   40   44
CONECT   40   41   92
CONECT   41   42   42   93
CONECT   42   43   94
CONECT   43   44   44   95
CONECT   44   96
END

HMDB0035262
     RDKit          3D
Avenestergenin A2
 96101  0  0  0  0  0  0  0  0999 V2000
    4.2258   -1.0525    2.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699   -1.3651    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8881   -2.4377    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9074   -2.6430    1.1927 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781   -1.8097    0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -0.7701    1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897   -1.2758    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6873   -1.3850    1.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930   -1.1943    2.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1051   -1.7485    1.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6265   -0.6768    0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0975   -0.5631    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6826   -1.9275    1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4085    0.3419    1.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5318    1.7781    1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5691    2.0397    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7304    2.5107    1.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9230    0.8642   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3065    1.4140   -1.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2076    0.1684    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2818    1.0853    0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7986   -0.1468   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9490    0.2579   -1.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4786    0.2915   -1.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419   -0.8353   -0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848   -2.1165   -1.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -0.6414   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834   -1.3502   -1.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827    0.8133   -0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205    1.0029   -0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209    2.4018   -0.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721    0.6156    0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741    1.6047    1.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209    0.9394    0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869   -0.1140    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5407    0.2169    0.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2867    0.2434   -1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6967   -0.0540   -2.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7099    0.6068   -1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4216    0.6283   -2.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7697    0.9750   -2.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3974    1.2995   -1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6611    1.2733    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3244    0.9265    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3667   -2.0104    3.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4165   -0.5128    2.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1860   -0.5012    2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6514   -3.0360   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720   -2.6767    1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5386   -2.2359   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530   -0.7133    2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016   -2.3740    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916   -1.8598    2.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457   -2.7640    1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983    0.2977    1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6631   -2.1021    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0561   -2.7636    0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9082   -1.9849    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5282    0.3131    2.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2273   -0.0397    2.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7538    2.3498    2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5142    2.1407    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1943    2.8680   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1246    3.2770    0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9020    2.4363   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0797    0.6976   -2.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4181    1.5705   -1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1180   -0.2802    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4899   -0.6468   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6341    1.1626    0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4050   -1.0309   -0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -0.3173   -2.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2249    1.3160   -2.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058    0.2175   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2298    1.2302   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3885   -2.2149   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0068   -2.0231   -2.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867   -3.0225   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334   -0.8990   -2.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340   -2.4451   -1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720   -1.2665   -1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622    1.1504   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929    1.4763   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627    0.5652   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6570    2.6795   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480    2.6250    1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916    1.2736    1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239    1.7503    2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393    1.1624    1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4834    1.9241    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056   -0.3549   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9790    0.3845   -3.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3498    0.9971   -3.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4537    1.5749   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1382    1.5261    1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7837    0.9170    1.0010 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
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M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₃₇H₅₂O₇

Average Molecular Weight

608.8046

Monoisotopic Molecular Weight

608.371304018

IUPAC Name

2-formyl-5,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-14-oxo-docosahydropicen-3-yl benzoate

Traditional Name

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

CAS Registry Number

90578-34-0

SMILES

CC1(CC2C3C(=O)CC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(C)CC1OC(=O)C1=CC=CC=C1)C=O

InChI Identifier

InChI=1S/C37H52O7/c1-32(20-38)17-23-30-24(40)16-26-33(2)14-13-27(41)35(4,21-39)25(33)12-15-36(26,5)37(30,6)18-28(42)34(23,3)19-29(32)44-31(43)22-10-8-7-9-11-22/h7-11,20,23,25-30,39,41-42H,12-19,21H2,1-6H3

InChI Key

JRDPVKHVHJVBRF-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
Oxosteroid
2-oxosteroid
Steroid
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Benzenoid
Monocyclic benzene moiety
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Primary alcohol
Carbonyl group
Alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aldehyde
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0035262)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035262)

Source

Endogenous

Endogenous (HMDB: HMDB0035262)

Plant

Poaceae (HMDB: HMDB0035262)

Animal

Animal (HMDB: HMDB0035262)

Exogenous

Food

Food (HMDB: HMDB0035262)

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: HMDB0035262)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035262)

Cellular process

Cell signaling (HMDB: HMDB0035262)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035262)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035262)

Nutrient

Nutrient (HMDB: HMDB0035262)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035262)

Emulsifier (HMDB: HMDB0035262)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	189 - 190 °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	0.00076 g/L	ALOGPS
logP	4.27	ALOGPS
logP	4.67	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	14.27	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	167.14 m³·mol⁻¹	ChemAxon
Polarizability	69.54 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	233.677	31661259
DarkChem	[M-H]-	223.626	31661259
DeepCCS	[M+H]+	241.875	30932474
DeepCCS	[M-H]-	239.479	30932474
DeepCCS	[M-2H]-	272.421	30932474
DeepCCS	[M+Na]+	247.787	30932474
AllCCS	[M+H]+	244.7	32859911
AllCCS	[M+H-H2O]+	243.8	32859911
AllCCS	[M+NH4]+	245.4	32859911
AllCCS	[M+Na]+	245.7	32859911
AllCCS	[M-H]-	223.5	32859911
AllCCS	[M+Na-2H]-	227.0	32859911
AllCCS	[M+HCOO]-	231.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Avenestergenin A2	CC1(CC2C3C(=O)CC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(C)CC1OC(=O)C1=CC=CC=C1)C=O	3407.6	Standard polar	33892256
Avenestergenin A2	CC1(CC2C3C(=O)CC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(C)CC1OC(=O)C1=CC=CC=C1)C=O	4287.3	Standard non polar	33892256
Avenestergenin A2	CC1(CC2C3C(=O)CC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(C)CC1OC(=O)C1=CC=CC=C1)C=O	5274.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Avenestergenin A2,1TMS,isomer #1	CC1(C=O)CC2C3C(=O)CC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(C)CC1OC(=O)C1=CC=CC=C1	4947.5	Semi standard non polar	33892256
Avenestergenin A2,1TMS,isomer #2	CC1(C=O)CC2C3C(=O)CC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O)C2(C)CC1OC(=O)C1=CC=CC=C1	4939.6	Semi standard non polar	33892256
Avenestergenin A2,1TMS,isomer #3	CC1(C=O)CC2C3C(=O)CC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(C)CC1OC(=O)C1=CC=CC=C1	4941.6	Semi standard non polar	33892256
Avenestergenin A2,1TMS,isomer #4	CC1(C=O)CC2C3=C(O[Si](C)(C)C)CC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(C)CC1OC(=O)C1=CC=CC=C1	4779.9	Semi standard non polar	33892256
Avenestergenin A2,1TMS,isomer #5	CC1(C=O)CC2C3C(O[Si](C)(C)C)=CC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(C)CC1OC(=O)C1=CC=CC=C1	4884.8	Semi standard non polar	33892256
Avenestergenin A2,2TMS,isomer #1	CC1(C=O)CC2C3C(=O)CC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O)C2(C)CC1OC(=O)C1=CC=CC=C1	4856.5	Semi standard non polar	33892256
Avenestergenin A2,2TMS,isomer #2	CC1(C=O)CC2C3C(=O)CC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(C)CC1OC(=O)C1=CC=CC=C1	4804.2	Semi standard non polar	33892256
Avenestergenin A2,2TMS,isomer #3	CC1(C=O)CC2C3=C(O[Si](C)(C)C)CC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(C)CC1OC(=O)C1=CC=CC=C1	4687.9	Semi standard non polar	33892256
Avenestergenin A2,2TMS,isomer #4	CC1(C=O)CC2C3C(O[Si](C)(C)C)=CC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(C)CC1OC(=O)C1=CC=CC=C1	4746.8	Semi standard non polar	33892256
Avenestergenin A2,2TMS,isomer #5	CC1(C=O)CC2C3C(=O)CC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(C)CC1OC(=O)C1=CC=CC=C1	4801.0	Semi standard non polar	33892256
Avenestergenin A2,2TMS,isomer #6	CC1(C=O)CC2C3=C(O[Si](C)(C)C)CC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O)C2(C)CC1OC(=O)C1=CC=CC=C1	4682.0	Semi standard non polar	33892256
Avenestergenin A2,2TMS,isomer #7	CC1(C=O)CC2C3C(O[Si](C)(C)C)=CC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O)C2(C)CC1OC(=O)C1=CC=CC=C1	4745.2	Semi standard non polar	33892256
Avenestergenin A2,2TMS,isomer #8	CC1(C=O)CC2C3=C(O[Si](C)(C)C)CC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(C)CC1OC(=O)C1=CC=CC=C1	4690.9	Semi standard non polar	33892256
Avenestergenin A2,2TMS,isomer #9	CC1(C=O)CC2C3C(O[Si](C)(C)C)=CC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(C)CC1OC(=O)C1=CC=CC=C1	4731.6	Semi standard non polar	33892256
Avenestergenin A2,3TMS,isomer #1	CC1(C=O)CC2C3C(=O)CC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(C)CC1OC(=O)C1=CC=CC=C1	4689.0	Semi standard non polar	33892256
Avenestergenin A2,3TMS,isomer #2	CC1(C=O)CC2C3=C(O[Si](C)(C)C)CC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O)C2(C)CC1OC(=O)C1=CC=CC=C1	4598.3	Semi standard non polar	33892256
Avenestergenin A2,3TMS,isomer #3	CC1(C=O)CC2C3C(O[Si](C)(C)C)=CC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O)C2(C)CC1OC(=O)C1=CC=CC=C1	4601.6	Semi standard non polar	33892256
Avenestergenin A2,3TMS,isomer #4	CC1(C=O)CC2C3=C(O[Si](C)(C)C)CC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(C)CC1OC(=O)C1=CC=CC=C1	4579.7	Semi standard non polar	33892256
Avenestergenin A2,3TMS,isomer #5	CC1(C=O)CC2C3C(O[Si](C)(C)C)=CC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(C)CC1OC(=O)C1=CC=CC=C1	4576.2	Semi standard non polar	33892256
Avenestergenin A2,3TMS,isomer #6	CC1(C=O)CC2C3=C(O[Si](C)(C)C)CC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(C)CC1OC(=O)C1=CC=CC=C1	4582.1	Semi standard non polar	33892256
Avenestergenin A2,3TMS,isomer #7	CC1(C=O)CC2C3C(O[Si](C)(C)C)=CC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(C)CC1OC(=O)C1=CC=CC=C1	4574.6	Semi standard non polar	33892256
Avenestergenin A2,4TMS,isomer #1	CC1(C=O)CC2C3=C(O[Si](C)(C)C)CC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(C)CC1OC(=O)C1=CC=CC=C1	4491.4	Semi standard non polar	33892256
Avenestergenin A2,4TMS,isomer #1	CC1(C=O)CC2C3=C(O[Si](C)(C)C)CC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(C)CC1OC(=O)C1=CC=CC=C1	4460.3	Standard non polar	33892256
Avenestergenin A2,4TMS,isomer #2	CC1(C=O)CC2C3C(O[Si](C)(C)C)=CC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(C)CC1OC(=O)C1=CC=CC=C1	4453.4	Semi standard non polar	33892256
Avenestergenin A2,4TMS,isomer #2	CC1(C=O)CC2C3C(O[Si](C)(C)C)=CC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(C)CC1OC(=O)C1=CC=CC=C1	4301.7	Standard non polar	33892256
Avenestergenin A2,1TBDMS,isomer #1	CC1(C=O)CC2C3C(=O)CC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(C)CC1OC(=O)C1=CC=CC=C1	5168.4	Semi standard non polar	33892256
Avenestergenin A2,1TBDMS,isomer #2	CC1(C=O)CC2C3C(=O)CC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CC(O)C2(C)CC1OC(=O)C1=CC=CC=C1	5170.4	Semi standard non polar	33892256
Avenestergenin A2,1TBDMS,isomer #3	CC1(C=O)CC2C3C(=O)CC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(C)CC1OC(=O)C1=CC=CC=C1	5154.2	Semi standard non polar	33892256
Avenestergenin A2,1TBDMS,isomer #4	CC1(C=O)CC2C3=C(O[Si](C)(C)C(C)(C)C)CC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(C)CC1OC(=O)C1=CC=CC=C1	5062.6	Semi standard non polar	33892256
Avenestergenin A2,1TBDMS,isomer #5	CC1(C=O)CC2C3C(O[Si](C)(C)C(C)(C)C)=CC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(C)CC1OC(=O)C1=CC=CC=C1	5126.9	Semi standard non polar	33892256
Avenestergenin A2,2TBDMS,isomer #1	CC1(C=O)CC2C3C(=O)CC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CC(O)C2(C)CC1OC(=O)C1=CC=CC=C1	5318.5	Semi standard non polar	33892256
Avenestergenin A2,2TBDMS,isomer #2	CC1(C=O)CC2C3C(=O)CC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(C)CC1OC(=O)C1=CC=CC=C1	5266.2	Semi standard non polar	33892256
Avenestergenin A2,2TBDMS,isomer #3	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)(CO)C5CCC4(C)C3(C)CC(O)C2(C)CC1OC(=O)C1=CC=CC=C1	5177.6	Semi standard non polar	33892256
Avenestergenin A2,2TBDMS,isomer #4	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)(CO)C5CCC4(C)C3(C)CC(O)C2(C)CC1OC(=O)C1=CC=CC=C1	5233.9	Semi standard non polar	33892256
Avenestergenin A2,2TBDMS,isomer #5	CC1(C=O)CC2C3C(=O)CC4C5(C)CCC(O)C(C)(CO[Si](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	5253.4	Semi standard non polar	33892256
Avenestergenin A2,2TBDMS,isomer #6	CC1(C=O)CC2C3=C(O[Si](C)(C)C(C)(C)C)CC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CC(O)C2(C)CC1OC(=O)C1=CC=CC=C1	5165.9	Semi standard non polar	33892256
Avenestergenin A2,2TBDMS,isomer #7	CC1(C=O)CC2C3C(O[Si](C)(C)C(C)(C)C)=CC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CC(O)C2(C)CC1OC(=O)C1=CC=CC=C1	5212.6	Semi standard non polar	33892256
Avenestergenin A2,2TBDMS,isomer #8	CC1(C=O)CC2C3=C(O[Si](C)(C)C(C)(C)C)CC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(C)CC1OC(=O)C1=CC=CC=C1	5182.7	Semi standard non polar	33892256
Avenestergenin A2,2TBDMS,isomer #9	CC1(C=O)CC2C3C(O[Si](C)(C)C(C)(C)C)=CC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(C)CC1OC(=O)C1=CC=CC=C1	5202.6	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 A2 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin A2 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin A2 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin A2 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin A2 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin A2 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin A2 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin A2 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin A2 GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin A2 GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin A2 GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin A2 GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin A2 GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin A2 GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin A2 GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin A2 GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin A2 GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin A2 GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin A2 GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin A2 GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin A2 GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin A2 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin A2 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin A2 GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenestergenin A2 GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-16	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 A2 10V, Positive-QTOF	splash10-0596-0100191000-8d58403e01edc946f07a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenestergenin A2 20V, Positive-QTOF	splash10-05fr-0300390000-afd57f1478cd83bb25c7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenestergenin A2 40V, Positive-QTOF	splash10-0a4i-2910340000-e6449b82fe716389e960	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenestergenin A2 10V, Negative-QTOF	splash10-0a4r-1100198000-88d5543dccff0fc68b90	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenestergenin A2 20V, Negative-QTOF	splash10-05br-2200192000-b1d45768b1bb874dad70	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenestergenin A2 40V, Negative-QTOF	splash10-00fr-7600940000-4f3104854ef9898f4688	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenestergenin A2 10V, Negative-QTOF	splash10-0a4i-0000009000-29a5e837b2c2000f0d66	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenestergenin A2 20V, Negative-QTOF	splash10-00b9-9400000000-b83ca00e9a7a0df0b8a7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenestergenin A2 40V, Negative-QTOF	splash10-004i-9100000000-309b24a1fcb614387a3e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenestergenin A2 10V, Positive-QTOF	splash10-0btc-0200393000-65461ee997dd73b323cc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenestergenin A2 20V, Positive-QTOF	splash10-0c03-0310391000-835d4aa5266a46636a88	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenestergenin A2 40V, Positive-QTOF	splash10-004i-6413590000-69d832bb4ab60dbb62bb	2021-09-25	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

FDB013923

KNApSAcK ID

Not Available

Chemspider ID

35013888

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73816173

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 Avenestergenin A2 (HMDB0035262)

MOL for HMDB0035262 (Avenestergenin A2)

3D MOL for HMDB0035262 (Avenestergenin A2)

3D SDF for HMDB0035262 (Avenestergenin A2)

3D-SDF for HMDB0035262 (Avenestergenin A2)

PDB for HMDB0035262 (Avenestergenin A2)

3D PDB for HMDB0035262 (Avenestergenin A2)

SMILES for HMDB0035262 (Avenestergenin A2)

INCHI for HMDB0035262 (Avenestergenin A2)

Structure for HMDB0035262 (Avenestergenin A2)

3D Structure for HMDB0035262 (Avenestergenin A2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra