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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:06 UTC

Update Date

2022-03-07 02:53:29 UTC

HMDB ID

HMDB0032832

Secondary Accession Numbers

HMDB32832

Metabolite Identification

Common Name

(3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al

Description

(3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al 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 (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al.

Structure

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


  Mrv0541 05061306442D          

 42 46  0  0  0  0            999 V2000
   -1.0957   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957   -1.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5246   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246   -0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101   -0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101    0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3333    1.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 37 39  2  0  0  0  0
 37 41  1  0  0  0  0
 39 40  1  0  0  0  0
M  END

HMDB0032832
     RDKit          3D
(3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al
 96100  0  0  0  0  0  0  0  0999 V2000
    7.5087   -2.7694    2.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061306442D          

 42 46  0  0  0  0            999 V2000
   -1.0957   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0032832

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C12CO

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O7/c1-9-20(2)29(41)42-28-27(40)30(3,4)16-22-21-10-11-24-31(5)14-13-25(38)32(6,18-36)23(31)12-15-33(24,7)34(21,8)17-26(39)35(22,28)19-37/h9-10,18,22-28,37-40H,11-17,19H2,1-8H3/b20-9+

> <INCHI_KEY>
IQYIDEWXVLGTDZ-AWQFTUOYSA-N

> <FORMULA>
C35H54O7

> <MOLECULAR_WEIGHT>
586.7991

> <EXACT_MASS>
586.386954082

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
66.96287387919834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-formyl-3,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
3.9877649780000004

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.238376241471933

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.580150991240899

> <JCHEM_PKA_STRONGEST_BASIC>
-2.830653912246534

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
162.5421

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-formyl-3,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032832
     RDKit          3D
(3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al
 96100  0  0  0  0  0  0  0  0999 V2000
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 25 74  1  0
 27 75  1  0
 27 76  1  0
 27 77  1  0
 28 78  1  0
 30 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  0
 32 83  1  0
 34 84  1  0
 34 85  1  0
 34 86  1  0
 36 87  1  0
 36 88  1  0
 36 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  0
 39 93  1  0
 41 94  1  0
 41 95  1  0
 42 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      -2.045  -1.546   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.045  -3.086   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.379  -3.856   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.713  -3.086   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.713  -1.546   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.713  -0.006   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.379  -0.776   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.379   0.764   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.045   1.534   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.712   0.764   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.622   1.534   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.622   3.074   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.056  -5.036   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.046  -3.856   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.036  -5.036   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.509  -6.483   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.046  -0.776   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.380  -1.546   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.380  -3.086   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.714  -3.856   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.712  -2.316   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.712  -0.776   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.622  -1.546   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.956  -0.776   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.289  -1.546   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.946   5.024   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.956   3.844   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.966   5.024   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.623   3.844   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.289   3.074   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.289   1.534   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.956   0.764   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.289  -0.006   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.195  -1.252   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.623   0.764   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.957   1.534   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.290   0.764   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.957   3.074   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.624   1.534   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.958   0.764   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.290  -0.776   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.419  -2.953   0.000  0.00  0.00           C+0
CONECT    1    2    7   22   42                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6    7   17                                             
CONECT    6    5                                                            
CONECT    7    1    5    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   22                                                  
CONECT   11   10   12   32                                                  
CONECT   12   11   27                                                       
CONECT   13   14                                                            
CONECT   14    4   13   15   19                                             
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17    5   18                                                       
CONECT   18   17   19                                                       
CONECT   19   14   18   20                                                  
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22    1   10   21   23                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27   12   26   28   30                                             
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   27   29   31                                                  
CONECT   31   30   32   35                                                  
CONECT   32   11   24   31   33                                             
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   31   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36   39   41                                                  
CONECT   38   36                                                            
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41   37                                                            
CONECT   42    1                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0032832
HETATM    1  C1  UNL     1       7.509  -2.769   2.376  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.519  -1.920   1.667  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.516  -1.938   0.343  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.500  -2.804  -0.359  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.588  -1.144  -0.449  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.651  -1.217  -1.698  1.00  0.00           O  
HETATM    7  O2  UNL     1       4.637  -0.309   0.091  1.00  0.00           O  
HETATM    8  C6  UNL     1       3.725   0.472  -0.638  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.074   1.918  -0.374  1.00  0.00           C  
HETATM   10  O3  UNL     1       5.409   2.094  -0.690  1.00  0.00           O  
HETATM   11  C8  UNL     1       3.212   2.750  -1.262  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.693   4.192  -1.138  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.346   2.395  -2.725  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.760   2.623  -0.851  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.483   1.435  -0.042  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.070   0.988   0.063  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.569   1.300   1.154  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.999   0.917   1.419  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.308  -0.386   0.676  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.674  -0.803   1.071  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.688  -2.313   1.212  1.00  0.00           C  
HETATM   22  C19 UNL     1      -4.015  -0.270   2.456  1.00  0.00           C  
HETATM   23  C20 UNL     1      -5.438  -0.598   2.861  1.00  0.00           C  
HETATM   24  C21 UNL     1      -6.303   0.209   1.923  1.00  0.00           C  
HETATM   25  O4  UNL     1      -7.639   0.084   2.265  1.00  0.00           O  
HETATM   26  C22 UNL     1      -6.111  -0.304   0.552  1.00  0.00           C  
HETATM   27  C23 UNL     1      -6.865  -1.640   0.436  1.00  0.00           C  
HETATM   28  C24 UNL     1      -6.839   0.612  -0.406  1.00  0.00           C  
HETATM   29  O5  UNL     1      -7.334   0.149  -1.434  1.00  0.00           O  
HETATM   30  C25 UNL     1      -4.703  -0.414   0.054  1.00  0.00           C  
HETATM   31  C26 UNL     1      -4.354   0.844  -0.690  1.00  0.00           C  
HETATM   32  C27 UNL     1      -2.963   1.001  -1.156  1.00  0.00           C  
HETATM   33  C28 UNL     1      -2.029  -0.142  -0.767  1.00  0.00           C  
HETATM   34  C29 UNL     1      -2.396  -1.276  -1.675  1.00  0.00           C  
HETATM   35  C30 UNL     1      -0.589   0.210  -1.002  1.00  0.00           C  
HETATM   36  C31 UNL     1      -0.625   1.073  -2.289  1.00  0.00           C  
HETATM   37  C32 UNL     1       0.268  -0.966  -1.422  1.00  0.00           C  
HETATM   38  C33 UNL     1       1.720  -0.828  -1.193  1.00  0.00           C  
HETATM   39  O6  UNL     1       2.220  -2.091  -0.782  1.00  0.00           O  
HETATM   40  C34 UNL     1       2.272   0.180  -0.287  1.00  0.00           C  
HETATM   41  C35 UNL     1       2.368  -0.504   1.101  1.00  0.00           C  
HETATM   42  O7  UNL     1       2.968   0.363   2.012  1.00  0.00           O  
HETATM   43  H1  UNL     1       8.476  -2.231   2.443  1.00  0.00           H  
HETATM   44  H2  UNL     1       7.712  -3.702   1.795  1.00  0.00           H  
HETATM   45  H3  UNL     1       7.124  -3.061   3.377  1.00  0.00           H  
HETATM   46  H4  UNL     1       5.804  -1.291   2.162  1.00  0.00           H  
HETATM   47  H5  UNL     1       8.479  -2.640   0.134  1.00  0.00           H  
HETATM   48  H6  UNL     1       7.259  -3.887  -0.229  1.00  0.00           H  
HETATM   49  H7  UNL     1       7.579  -2.575  -1.429  1.00  0.00           H  
HETATM   50  H8  UNL     1       3.892   0.305  -1.722  1.00  0.00           H  
HETATM   51  H9  UNL     1       3.916   2.227   0.663  1.00  0.00           H  
HETATM   52  H10 UNL     1       5.567   2.716  -1.428  1.00  0.00           H  
HETATM   53  H11 UNL     1       4.015   4.416  -0.108  1.00  0.00           H  
HETATM   54  H12 UNL     1       2.838   4.846  -1.417  1.00  0.00           H  
HETATM   55  H13 UNL     1       4.494   4.418  -1.885  1.00  0.00           H  
HETATM   56  H14 UNL     1       2.676   1.544  -2.963  1.00  0.00           H  
HETATM   57  H15 UNL     1       3.050   3.234  -3.383  1.00  0.00           H  
HETATM   58  H16 UNL     1       4.374   2.107  -3.002  1.00  0.00           H  
HETATM   59  H17 UNL     1       1.580   3.552  -0.209  1.00  0.00           H  
HETATM   60  H18 UNL     1       1.181   2.833  -1.739  1.00  0.00           H  
HETATM   61  H19 UNL     1       1.862   1.749   1.001  1.00  0.00           H  
HETATM   62  H20 UNL     1      -0.076   1.865   1.930  1.00  0.00           H  
HETATM   63  H21 UNL     1      -1.999   0.637   2.502  1.00  0.00           H  
HETATM   64  H22 UNL     1      -2.583   1.767   1.136  1.00  0.00           H  
HETATM   65  H23 UNL     1      -1.538  -1.113   1.037  1.00  0.00           H  
HETATM   66  H24 UNL     1      -4.358  -2.801   0.463  1.00  0.00           H  
HETATM   67  H25 UNL     1      -2.656  -2.733   1.203  1.00  0.00           H  
HETATM   68  H26 UNL     1      -4.090  -2.662   2.202  1.00  0.00           H  
HETATM   69  H27 UNL     1      -3.969   0.823   2.532  1.00  0.00           H  
HETATM   70  H28 UNL     1      -3.342  -0.731   3.182  1.00  0.00           H  
HETATM   71  H29 UNL     1      -5.680  -1.647   2.922  1.00  0.00           H  
HETATM   72  H30 UNL     1      -5.573  -0.158   3.873  1.00  0.00           H  
HETATM   73  H31 UNL     1      -5.957   1.256   1.972  1.00  0.00           H  
HETATM   74  H32 UNL     1      -7.752  -0.811   2.685  1.00  0.00           H  
HETATM   75  H33 UNL     1      -6.588  -2.337   1.228  1.00  0.00           H  
HETATM   76  H34 UNL     1      -7.933  -1.420   0.501  1.00  0.00           H  
HETATM   77  H35 UNL     1      -6.625  -2.142  -0.533  1.00  0.00           H  
HETATM   78  H36 UNL     1      -6.951   1.657  -0.241  1.00  0.00           H  
HETATM   79  H37 UNL     1      -4.775  -1.232  -0.693  1.00  0.00           H  
HETATM   80  H38 UNL     1      -4.691   1.687  -0.009  1.00  0.00           H  
HETATM   81  H39 UNL     1      -5.123   0.901  -1.522  1.00  0.00           H  
HETATM   82  H40 UNL     1      -3.037   1.110  -2.283  1.00  0.00           H  
HETATM   83  H41 UNL     1      -2.576   1.996  -0.853  1.00  0.00           H  
HETATM   84  H42 UNL     1      -3.203  -0.998  -2.427  1.00  0.00           H  
HETATM   85  H43 UNL     1      -2.664  -2.206  -1.120  1.00  0.00           H  
HETATM   86  H44 UNL     1      -1.611  -1.638  -2.358  1.00  0.00           H  
HETATM   87  H45 UNL     1      -1.013   2.061  -2.137  1.00  0.00           H  
HETATM   88  H46 UNL     1       0.349   0.986  -2.837  1.00  0.00           H  
HETATM   89  H47 UNL     1      -1.303   0.556  -3.042  1.00  0.00           H  
HETATM   90  H48 UNL     1       0.177  -1.170  -2.534  1.00  0.00           H  
HETATM   91  H49 UNL     1      -0.126  -1.869  -0.941  1.00  0.00           H  
HETATM   92  H50 UNL     1       2.270  -0.684  -2.178  1.00  0.00           H  
HETATM   93  H51 UNL     1       3.059  -2.328  -1.203  1.00  0.00           H  
HETATM   94  H52 UNL     1       3.053  -1.374   0.990  1.00  0.00           H  
HETATM   95  H53 UNL     1       1.389  -0.861   1.425  1.00  0.00           H  
HETATM   96  H54 UNL     1       3.554  -0.121   2.665  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    3   46
CONECT    3    4    5
CONECT    4   47   48   49
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   40   50
CONECT    9   10   11   51
CONECT   10   52
CONECT   11   12   13   14
CONECT   12   53   54   55
CONECT   13   56   57   58
CONECT   14   15   59   60
CONECT   15   16   40   61
CONECT   16   17   17   35
CONECT   17   18   62
CONECT   18   19   63   64
CONECT   19   20   33   65
CONECT   20   21   22   30
CONECT   21   66   67   68
CONECT   22   23   69   70
CONECT   23   24   71   72
CONECT   24   25   26   73
CONECT   25   74
CONECT   26   27   28   30
CONECT   27   75   76   77
CONECT   28   29   29   78
CONECT   30   31   79
CONECT   31   32   80   81
CONECT   32   33   82   83
CONECT   33   34   35
CONECT   34   84   85   86
CONECT   35   36   37
CONECT   36   87   88   89
CONECT   37   38   90   91
CONECT   38   39   40   92
CONECT   39   93
CONECT   40   41
CONECT   41   42   94   95
CONECT   42   96
END

HMDB0032832
     RDKit          3D
(3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al
 96100  0  0  0  0  0  0  0  0999 V2000
    7.5087   -2.7694    2.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191   -1.9202    1.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5164   -1.9381    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5001   -2.8038   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5884   -1.1441   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6507   -1.2174   -1.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366   -0.3088    0.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7247    0.4720   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0737    1.9179   -0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4089    2.0938   -0.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116    2.7499   -1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6928    4.1918   -1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3458    2.3953   -2.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    2.6231   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827    1.4350   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702    0.9884    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694    1.2995    1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9994    0.9170    1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081   -0.3856    0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6737   -0.8035    1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6878   -2.3128    1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0153   -0.2697    2.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4378   -0.5978    2.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3030    0.2090    1.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6387    0.0838    2.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1109   -0.3044    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8646   -1.6395    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8390    0.6122   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3344    0.1494   -1.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3543    0.8439   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9634    1.0012   -1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8616    1.7488    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0589   -2.3276   -1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3891   -0.8609    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538   -0.1210    2.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
9-Formyl-3,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4-yl (2E)-2-methylbut-2-enoic acid	HMDB

Chemical Formula

C₃₅H₅₄O₇

Average Molecular Weight

586.7991

Monoisotopic Molecular Weight

586.386954082

IUPAC Name

9-formyl-3,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4-yl (2E)-2-methylbut-2-enoate

Traditional Name

9-formyl-3,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl (2E)-2-methylbut-2-enoate

CAS Registry Number

200492-42-8

SMILES

C\C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C12CO

InChI Identifier

InChI=1S/C35H54O7/c1-9-20(2)29(41)42-28-27(40)30(3,4)16-22-21-10-11-24-31(5)14-13-25(38)32(6,18-36)23(31)12-15-33(24,7)34(21,8)17-26(39)35(22,28)19-37/h9-10,18,22-28,37-40H,11-17,19H2,1-8H3/b20-9+

InChI Key

IQYIDEWXVLGTDZ-AWQFTUOYSA-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
Hydroxysteroid
16-oxosteroid
Oxosteroid
7-hydroxysteroid
Steroid
Fatty acid ester
Fatty acyl
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Polyol
Aldehyde
Organooxygen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0032832)
Cell membrane (HMDB: HMDB0032832)

Cellular substructure

Extracellular (HMDB: HMDB0032832)
Membrane (HMDB: HMDB0032832)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032832)

Source

Endogenous

Endogenous (HMDB: HMDB0032832)

Plant

Plant (HMDB: HMDB0032832)

Animal

Animal (HMDB: HMDB0032832)

Exogenous

Food

Food (HMDB: HMDB0032832)

Tea

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0032832)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0032832)

Cellular process

Cell signaling (HMDB: HMDB0032832)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0032832)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0032832)

Nutrient

Nutrient (HMDB: HMDB0032832)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032832)

Emulsifier (HMDB: HMDB0032832)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	186 - 189 °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	0.0055 g/L	ALOGPS
logP	4.78	ALOGPS
logP	3.99	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	13.58	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	162.54 m³·mol⁻¹	ChemAxon
Polarizability	66.96 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	236.102	31661259
DarkChem	[M-H]-	222.013	31661259
DeepCCS	[M-2H]-	272.227	30932474
DeepCCS	[M+Na]+	247.521	30932474
AllCCS	[M+H]+	239.6	32859911
AllCCS	[M+H-H2O]+	238.6	32859911
AllCCS	[M+NH4]+	240.5	32859911
AllCCS	[M+Na]+	240.7	32859911
AllCCS	[M-H]-	224.0	32859911
AllCCS	[M+Na-2H]-	227.6	32859911
AllCCS	[M+HCOO]-	231.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al	C\C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C12CO	3393.3	Standard polar	33892256
(3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al	C\C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C12CO	4050.8	Standard non polar	33892256
(3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al	C\C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C12CO	4746.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al,1TMS,isomer #1	C/C=C(\C)C(=O)OC1C(O[Si](C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C21CO	4668.0	Semi standard non polar	33892256
(3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al,1TMS,isomer #2	C/C=C(\C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C21CO	4649.6	Semi standard non polar	33892256
(3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al,1TMS,isomer #3	C/C=C(\C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C21CO	4606.0	Semi standard non polar	33892256
(3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al,1TMS,isomer #4	C/C=C(\C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C21CO[Si](C)(C)C	4652.3	Semi standard non polar	33892256
(3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al,2TMS,isomer #1	C/C=C(\C)C(=O)OC1C(O[Si](C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C21CO	4624.9	Semi standard non polar	33892256
(3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al,2TMS,isomer #2	C/C=C(\C)C(=O)OC1C(O[Si](C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C21CO	4561.7	Semi standard non polar	33892256
(3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al,2TMS,isomer #3	C/C=C(\C)C(=O)OC1C(O[Si](C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C21CO[Si](C)(C)C	4622.9	Semi standard non polar	33892256
(3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al,2TMS,isomer #4	C/C=C(\C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C21CO	4544.2	Semi standard non polar	33892256
(3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al,2TMS,isomer #5	C/C=C(\C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C21CO[Si](C)(C)C	4594.5	Semi standard non polar	33892256
(3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al,2TMS,isomer #6	C/C=C(\C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C21CO[Si](C)(C)C	4547.7	Semi standard non polar	33892256
(3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al,3TMS,isomer #1	C/C=C(\C)C(=O)OC1C(O[Si](C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C21CO	4468.7	Semi standard non polar	33892256
(3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al,3TMS,isomer #2	C/C=C(\C)C(=O)OC1C(O[Si](C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C21CO[Si](C)(C)C	4509.5	Semi standard non polar	33892256
(3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al,3TMS,isomer #3	C/C=C(\C)C(=O)OC1C(O[Si](C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C21CO[Si](C)(C)C	4471.3	Semi standard non polar	33892256
(3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al,3TMS,isomer #4	C/C=C(\C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C21CO[Si](C)(C)C	4470.4	Semi standard non polar	33892256
(3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al,4TMS,isomer #1	C/C=C(\C)C(=O)OC1C(O[Si](C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C21CO[Si](C)(C)C	4357.8	Semi standard non polar	33892256
(3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al,1TBDMS,isomer #1	C/C=C(\C)C(=O)OC1C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C21CO	4893.9	Semi standard non polar	33892256
(3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al,1TBDMS,isomer #2	C/C=C(\C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C21CO	4868.2	Semi standard non polar	33892256
(3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al,1TBDMS,isomer #3	C/C=C(\C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C21CO	4823.3	Semi standard non polar	33892256
(3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al,1TBDMS,isomer #4	C/C=C(\C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C21CO[Si](C)(C)C(C)(C)C	4867.1	Semi standard non polar	33892256
(3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al,2TBDMS,isomer #1	C/C=C(\C)C(=O)OC1C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C21CO	5062.8	Semi standard non polar	33892256
(3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al,2TBDMS,isomer #2	C/C=C(\C)C(=O)OC1C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C21CO	5002.4	Semi standard non polar	33892256
(3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al,2TBDMS,isomer #3	C/C=C(\C)C(=O)OC1C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C21CO[Si](C)(C)C(C)(C)C	5051.1	Semi standard non polar	33892256
(3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al,2TBDMS,isomer #4	C/C=C(\C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C21CO	4979.9	Semi standard non polar	33892256
(3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al,2TBDMS,isomer #5	C/C=C(\C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C21CO[Si](C)(C)C(C)(C)C	5019.9	Semi standard non polar	33892256
(3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al,2TBDMS,isomer #6	C/C=C(\C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C21CO[Si](C)(C)C(C)(C)C	4966.8	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 - (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al GC-MS (Non-derivatized) - 70eV, Positive	splash10-05ar-4005970000-7837afd07dfee67d429e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al GC-MS (1 TMS) - 70eV, Positive	splash10-000x-6003249000-ab8da46b3e724dc0108a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al GC-MS ("(3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al GC-MS (TBDMS_2_4) - 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 - (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al 10V, Positive-QTOF	splash10-0gb9-1000290000-499e3373b0a806678d86	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al 20V, Positive-QTOF	splash10-0uyi-5000390000-8af0e6db08d6d0548e5f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al 40V, Positive-QTOF	splash10-0fsi-9000310000-1f18a91d6ce7712eb295	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al 10V, Negative-QTOF	splash10-000i-1000090000-de4de1cb6f00c9327584	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al 20V, Negative-QTOF	splash10-05n0-3000290000-45b37045220cd2eb8509	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al 40V, Negative-QTOF	splash10-0pia-9000310000-ea68b9f74e3d78177b13	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al 10V, Negative-QTOF	splash10-000i-3000090000-095bbb4118400bfc73f2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al 20V, Negative-QTOF	splash10-0092-9000810000-b7dd82dbc59d972eaad5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al 40V, Negative-QTOF	splash10-0pb9-9000100000-805b4cd1b848df5e103c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al 10V, Positive-QTOF	splash10-000i-0001190000-e9d265e0dda24b0d5891	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al 20V, Positive-QTOF	splash10-00ku-0110690000-6c2f724436211b4c5de8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al 40V, Positive-QTOF	splash10-0aor-8924520000-b2c15aeb5d270d926f87	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010809

KNApSAcK ID

Not Available

Chemspider ID

35013499

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751326

PDB ID

Not Available

ChEBI ID

176151

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 (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al (HMDB0032832)

MOL for HMDB0032832 ((3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al)

3D MOL for HMDB0032832 ((3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al)

3D SDF for HMDB0032832 ((3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al)

3D-SDF for HMDB0032832 ((3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al)

PDB for HMDB0032832 ((3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al)

3D PDB for HMDB0032832 ((3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al)

SMILES for HMDB0032832 ((3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al)

INCHI for HMDB0032832 ((3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al)

Structure for HMDB0032832 ((3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al)

3D Structure for HMDB0032832 ((3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra