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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:11 UTC

Update Date

2022-03-07 02:53:29 UTC

HMDB ID

HMDB0032840

Secondary Accession Numbers

HMDB32840

Metabolite Identification

Common Name

3-Benzoyloxy-6-oxo-12-ursen-28-oic acid

Description

3-Benzoyloxy-6-oxo-12-ursen-28-oic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on 3-Benzoyloxy-6-oxo-12-ursen-28-oic acid.

Structure

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


  Mrv0541 05061306452D          

 42 47  0  0  0  0            999 V2000
   -0.1392   -1.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752   -1.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752   -2.4698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2897    1.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042    0.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41 42  2  0  0  0  0
M  END

HMDB0032840
     RDKit          3D
3-Benzoyloxy-6-oxo-12-ursen-28-oic acid
 92 97  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061306452D          

 42 47  0  0  0  0            999 V2000
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    2.0042    0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186   -0.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331    0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331    0.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476    1.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476    2.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331    2.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331    3.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620    0.8302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476    0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476   -0.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4261   -1.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1405   -1.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1405   -2.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4261   -2.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7116   -2.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 24  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 35  1  0  0  0  0
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 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
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 27 33  1  0  0  0  0
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 29 30  1  0  0  0  0
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 33 34  1  0  0  0  0
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 36 38  2  0  0  0  0
 36 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032840

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC(=O)C6=CC=CC=C6)C(C)(C)C5C(=O)CC34C)C2C1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H50O5/c1-22-15-18-37(32(40)41)20-19-35(6)25(29(37)23(22)2)13-14-27-34(5)17-16-28(42-31(39)24-11-9-8-10-12-24)33(3,4)30(34)26(38)21-36(27,35)7/h8-13,22-23,27-30H,14-21H2,1-7H3,(H,40,41)

> <INCHI_KEY>
WTRSURIFLHBSLZ-UHFFFAOYSA-N

> <FORMULA>
C37H50O5

> <MOLECULAR_WEIGHT>
574.7899

> <EXACT_MASS>
574.36582471

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
65.6561872731331

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-(benzoyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-8-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
7.00

> <JCHEM_LOGP>
8.153854715000001

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.579101713716151

> <JCHEM_PKA_STRONGEST_BASIC>
-6.790244070054369

> <JCHEM_POLAR_SURFACE_AREA>
80.67000000000002

> <JCHEM_REFRACTIVITY>
164.18729999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-(benzoyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-8-oxo-1,2,3,4,5,6,7,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032840
     RDKit          3D
3-Benzoyloxy-6-oxo-12-ursen-28-oic acid
 92 97  0  0  0  0  0  0  0  0999 V2000
   -7.5281    2.3999   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6357    1.1815   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2818    0.0184   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3969   -0.8079    0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0184   -1.0270    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2365   -2.0401   -0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3777   -2.5060   -1.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155   -2.4913   -1.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0706   -1.6587    1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689   -0.8731    1.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1020   -0.0845    0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771    1.1509    1.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712    0.3420   -0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1666   -0.2184   -0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3270    1.4133   -0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431    0.1594   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3489    0.4049   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4468    1.0002    0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0212    3.2027    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4605    1.0038   -1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4034   -1.0321   -1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7248   -0.4705   -3.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3905    1.8803   -2.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3856   -0.3171   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0261   -0.3287   -1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2741    0.1555   -0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4240    1.2057    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
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 42 92  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      -0.260  -2.300   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.074  -3.070   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.074  -4.610   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.074   0.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.074   1.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.407   2.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.741   1.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.075   2.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.075   3.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.741   4.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.407  -2.300   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.407  -0.760   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.466  -1.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.260   0.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.260  -0.760   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.594   0.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.927  -0.760   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.927  -2.300   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.261  -3.070   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.871  -4.430   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.594  -3.070   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.317  -4.430   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.646  -1.236   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.741   0.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.075  -0.760   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.408   0.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.408   1.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.742   2.320   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.742   3.860   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.408   4.630   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.408   6.170   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.076   1.550   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.742   0.780   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.742  -0.760   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.595  -2.300   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.928  -3.070   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.595  -0.760   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -8.262  -2.300   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.596  -3.070   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.596  -4.610   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.262  -5.380   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.928  -4.610   0.000  0.00  0.00           C+0
CONECT    1    2   15   21                                                  
CONECT    2    1    3   11                                                  
CONECT    3    2                                                            
CONECT    4    5   12   15                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   24                                                  
CONECT    8    7    9   27                                                  
CONECT    9    8   10   30                                                  
CONECT   10    9                                                            
CONECT   11    2   12                                                       
CONECT   12    4   11   13   24                                             
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15    1    4   14   16                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   35                                                       
CONECT   20   21                                                            
CONECT   21    1   18   20   22                                             
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24    7   12   23   25                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27    8   26   28   33                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30    9   29   31                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   27   32   34                                                  
CONECT   34   33                                                            
CONECT   35   19   36   37                                                  
CONECT   36   35   38   42                                                  
CONECT   37   35                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   36   41                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

COMPND    HMDB0032840
HETATM    1  C1  UNL     1      -7.528   2.400  -0.526  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.636   1.181  -0.738  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.282   0.018  -0.063  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.397  -0.808   0.794  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.018  -1.027   0.184  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.236  -2.040  -0.914  1.00  0.00           C  
HETATM    7  O1  UNL     1      -6.378  -2.506  -1.124  1.00  0.00           O  
HETATM    8  O2  UNL     1      -4.215  -2.491  -1.720  1.00  0.00           O  
HETATM    9  C7  UNL     1      -4.071  -1.659   1.116  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.969  -0.873   1.704  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.102  -0.084   0.797  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.677   1.151   1.622  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.971   0.342  -0.335  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.284   0.826  -1.370  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.811   0.969  -1.488  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.167  -0.218  -0.844  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.295  -0.060  -0.928  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.648  -0.197  -2.430  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.885   1.243  -0.510  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.327   1.413  -0.999  1.00  0.00           C  
HETATM   21  C19 UNL     1       4.143   0.159  -0.843  1.00  0.00           C  
HETATM   22  O3  UNL     1       5.434   0.441  -0.270  1.00  0.00           O  
HETATM   23  C20 UNL     1       6.624   0.155  -0.873  1.00  0.00           C  
HETATM   24  O4  UNL     1       6.606  -0.392  -2.014  1.00  0.00           O  
HETATM   25  C21 UNL     1       7.931   0.447  -0.270  1.00  0.00           C  
HETATM   26  C22 UNL     1       9.100   0.133  -0.928  1.00  0.00           C  
HETATM   27  C23 UNL     1      10.349   0.405  -0.363  1.00  0.00           C  
HETATM   28  C24 UNL     1      10.447   1.000   0.876  1.00  0.00           C  
HETATM   29  C25 UNL     1       9.275   1.319   1.544  1.00  0.00           C  
HETATM   30  C26 UNL     1       8.039   1.042   0.969  1.00  0.00           C  
HETATM   31  C27 UNL     1       3.501  -0.843   0.060  1.00  0.00           C  
HETATM   32  C28 UNL     1       4.317  -2.119  -0.053  1.00  0.00           C  
HETATM   33  C29 UNL     1       3.722  -0.351   1.487  1.00  0.00           C  
HETATM   34  C30 UNL     1       2.068  -1.139  -0.231  1.00  0.00           C  
HETATM   35  C31 UNL     1       1.406  -1.476   1.050  1.00  0.00           C  
HETATM   36  O5  UNL     1       1.896  -2.412   1.663  1.00  0.00           O  
HETATM   37  C32 UNL     1       0.208  -0.704   1.548  1.00  0.00           C  
HETATM   38  C33 UNL     1      -0.802  -0.700   0.395  1.00  0.00           C  
HETATM   39  C34 UNL     1      -1.052  -2.210   0.280  1.00  0.00           C  
HETATM   40  C35 UNL     1      -4.459   0.267  -0.362  1.00  0.00           C  
HETATM   41  C36 UNL     1      -5.268   1.461  -0.090  1.00  0.00           C  
HETATM   42  C37 UNL     1      -5.627   1.925   1.241  1.00  0.00           C  
HETATM   43  H1  UNL     1      -7.891   2.723  -1.540  1.00  0.00           H  
HETATM   44  H2  UNL     1      -8.442   2.141   0.050  1.00  0.00           H  
HETATM   45  H3  UNL     1      -7.021   3.203   0.019  1.00  0.00           H  
HETATM   46  H4  UNL     1      -6.460   1.004  -1.822  1.00  0.00           H  
HETATM   47  H5  UNL     1      -8.172   0.311   0.564  1.00  0.00           H  
HETATM   48  H6  UNL     1      -7.733  -0.619  -0.881  1.00  0.00           H  
HETATM   49  H7  UNL     1      -6.341  -0.500   1.858  1.00  0.00           H  
HETATM   50  H8  UNL     1      -6.862  -1.840   0.847  1.00  0.00           H  
HETATM   51  H9  UNL     1      -3.618  -1.911  -2.293  1.00  0.00           H  
HETATM   52  H10 UNL     1      -3.647  -2.639   0.745  1.00  0.00           H  
HETATM   53  H11 UNL     1      -4.692  -2.010   2.006  1.00  0.00           H  
HETATM   54  H12 UNL     1      -2.420  -1.560   2.390  1.00  0.00           H  
HETATM   55  H13 UNL     1      -3.470  -0.179   2.455  1.00  0.00           H  
HETATM   56  H14 UNL     1      -2.472   1.882   1.705  1.00  0.00           H  
HETATM   57  H15 UNL     1      -0.810   1.665   1.233  1.00  0.00           H  
HETATM   58  H16 UNL     1      -1.543   0.803   2.688  1.00  0.00           H  
HETATM   59  H17 UNL     1      -2.905   1.150  -2.221  1.00  0.00           H  
HETATM   60  H18 UNL     1      -0.552   1.948  -1.089  1.00  0.00           H  
HETATM   61  H19 UNL     1      -0.506   1.068  -2.578  1.00  0.00           H  
HETATM   62  H20 UNL     1      -0.403  -1.032  -1.623  1.00  0.00           H  
HETATM   63  H21 UNL     1       2.293  -1.096  -2.609  1.00  0.00           H  
HETATM   64  H22 UNL     1       1.999   0.721  -2.876  1.00  0.00           H  
HETATM   65  H23 UNL     1       0.725  -0.470  -3.029  1.00  0.00           H  
HETATM   66  H24 UNL     1       1.392   2.159  -0.836  1.00  0.00           H  
HETATM   67  H25 UNL     1       2.003   1.355   0.596  1.00  0.00           H  
HETATM   68  H26 UNL     1       3.848   2.185  -0.348  1.00  0.00           H  
HETATM   69  H27 UNL     1       3.391   1.880  -2.000  1.00  0.00           H  
HETATM   70  H28 UNL     1       4.386  -0.317  -1.814  1.00  0.00           H  
HETATM   71  H29 UNL     1       9.026  -0.329  -1.888  1.00  0.00           H  
HETATM   72  H30 UNL     1      11.274   0.155  -0.885  1.00  0.00           H  
HETATM   73  H31 UNL     1      11.424   1.206   1.303  1.00  0.00           H  
HETATM   74  H32 UNL     1       9.381   1.786   2.514  1.00  0.00           H  
HETATM   75  H33 UNL     1       7.131   1.290   1.486  1.00  0.00           H  
HETATM   76  H34 UNL     1       3.927  -2.773  -0.879  1.00  0.00           H  
HETATM   77  H35 UNL     1       4.133  -2.719   0.889  1.00  0.00           H  
HETATM   78  H36 UNL     1       5.393  -1.948  -0.111  1.00  0.00           H  
HETATM   79  H37 UNL     1       4.167   0.689   1.499  1.00  0.00           H  
HETATM   80  H38 UNL     1       2.803  -0.331   2.093  1.00  0.00           H  
HETATM   81  H39 UNL     1       4.461  -0.961   2.044  1.00  0.00           H  
HETATM   82  H40 UNL     1       2.066  -2.022  -0.940  1.00  0.00           H  
HETATM   83  H41 UNL     1      -0.191  -1.348   2.391  1.00  0.00           H  
HETATM   84  H42 UNL     1       0.422   0.248   1.982  1.00  0.00           H  
HETATM   85  H43 UNL     1      -0.086  -2.721  -0.042  1.00  0.00           H  
HETATM   86  H44 UNL     1      -1.307  -2.710   1.196  1.00  0.00           H  
HETATM   87  H45 UNL     1      -1.710  -2.418  -0.604  1.00  0.00           H  
HETATM   88  H46 UNL     1      -4.665   0.164  -1.494  1.00  0.00           H  
HETATM   89  H47 UNL     1      -4.844   2.286  -0.742  1.00  0.00           H  
HETATM   90  H48 UNL     1      -5.430   3.045   1.288  1.00  0.00           H  
HETATM   91  H49 UNL     1      -6.683   1.852   1.560  1.00  0.00           H  
HETATM   92  H50 UNL     1      -5.038   1.547   2.104  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   41   46
CONECT    3    4   47   48
CONECT    4    5   49   50
CONECT    5    6    9   40
CONECT    6    7    7    8
CONECT    8   51
CONECT    9   10   52   53
CONECT   10   11   54   55
CONECT   11   12   13   38
CONECT   12   56   57   58
CONECT   13   14   14   40
CONECT   14   15   59
CONECT   15   16   60   61
CONECT   16   17   38   62
CONECT   17   18   19   34
CONECT   18   63   64   65
CONECT   19   20   66   67
CONECT   20   21   68   69
CONECT   21   22   31   70
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   26   30
CONECT   26   27   71
CONECT   27   28   28   72
CONECT   28   29   73
CONECT   29   30   30   74
CONECT   30   75
CONECT   31   32   33   34
CONECT   32   76   77   78
CONECT   33   79   80   81
CONECT   34   35   82
CONECT   35   36   36   37
CONECT   37   38   83   84
CONECT   38   39
CONECT   39   85   86   87
CONECT   40   41   88
CONECT   41   42   89
CONECT   42   90   91   92
END

HMDB0032840
     RDKit          3D
3-Benzoyloxy-6-oxo-12-ursen-28-oic acid
 92 97  0  0  0  0  0  0  0  0999 V2000
   -7.5281    2.3999   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6357    1.1815   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2818    0.0184   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3969   -0.8079    0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0184   -1.0270    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2365   -2.0401   -0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3777   -2.5060   -1.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155   -2.4913   -1.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0706   -1.6587    1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689   -0.8731    1.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1020   -0.0845    0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771    1.1509    1.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712    0.3420   -0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2842    0.8259   -1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108    0.9692   -1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666   -0.2184   -0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945   -0.0603   -0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6483   -0.1967   -2.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    1.2430   -0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270    1.4133   -0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431    0.1594   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4341    0.4407   -0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6240    0.1550   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6058   -0.3920   -2.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9306    0.4472   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0996    0.1326   -0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3489    0.4049   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4468    1.0002    0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2746    1.3195    1.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0392    1.0420    0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010   -0.8428    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3173   -2.1194   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7216   -0.3508    1.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682   -1.1392   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061   -1.4759    1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8959   -2.4122    1.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080   -0.7045    1.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020   -0.6996    0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520   -2.2101    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4586    0.2672   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2676    1.4614   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6272    1.9249    1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8913    2.7228   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4420    2.1413    0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0212    3.2027    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4605    1.0038   -1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1718    0.3109    0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7329   -0.6189   -0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3409   -0.5003    1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8621   -1.8403    0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6177   -1.9115   -2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6471   -2.6386    0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6918   -2.0097    2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202   -1.5604    2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4699   -0.1795    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723    1.8819    1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105    1.6654    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430    0.8031    2.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046    1.1498   -2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5055    1.0682   -2.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034   -1.0321   -1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929   -1.0965   -2.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9994    0.7207   -2.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248   -0.4705   -3.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    2.1590   -0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026    1.3549    0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8478    2.1847   -0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905    1.8803   -2.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3856   -0.3171   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0261   -0.3287   -1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2741    0.1555   -0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4240    1.2057    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3810    1.7859    2.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1313    1.2898    1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272   -2.7730   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329   -2.7189    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3930   -1.9483   -0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671    0.6894    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026   -0.3311    2.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4615   -0.9608    2.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664   -2.0216   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912   -1.3477    2.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219    0.2483    1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861   -2.7214   -0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3072   -2.7097    1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   -2.4184   -0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6651    0.1636   -1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8440    2.2864   -0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4296    3.0447    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6832    1.8524    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0376    1.5472    2.1037 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
3-Benzoyloxy-6-oxo-12-ursen-28-Oate	Generator
10-(Benzoyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-8-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	HMDB

Chemical Formula

C₃₇H₅₀O₅

Average Molecular Weight

574.7899

Monoisotopic Molecular Weight

574.36582471

IUPAC Name

10-(benzoyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-8-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

10-(benzoyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-8-oxo-1,2,3,4,5,6,7,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

205699-24-7

SMILES

CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC(=O)C6=CC=CC=C6)C(C)(C)C5C(=O)CC34C)C2C1C)C(O)=O

InChI Identifier

InChI=1S/C37H50O5/c1-22-15-18-37(32(40)41)20-19-35(6)25(29(37)23(22)2)13-14-27-34(5)17-16-28(42-31(39)24-11-9-8-10-12-24)33(3,4)30(34)26(38)21-36(27,35)7/h8-13,22-23,27-30H,14-21H2,1-7H3,(H,40,41)

InChI Key

WTRSURIFLHBSLZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Benzenoid
Ketone
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxide
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0032840)
Cell membrane (HMDB: HMDB0032840)

Cellular substructure

Extracellular (HMDB: HMDB0032840)
Membrane (HMDB: HMDB0032840)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032840)

Source

Endogenous

Endogenous (HMDB: HMDB0032840)

Plant

Plant (HMDB: HMDB0032840)

Animal

Animal (HMDB: HMDB0032840)

Exogenous

Food

Food (HMDB: HMDB0032840)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0032840)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0032840)

Cellular process

Cell signaling (HMDB: HMDB0032840)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0032840)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0032840)

Nutrient

Nutrient (HMDB: HMDB0032840)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032840)

Emulsifier (HMDB: HMDB0032840)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	256 - 259 °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	0.00034 g/L	ALOGPS
logP	7	ALOGPS
logP	8.15	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	4.58	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	164.19 m³·mol⁻¹	ChemAxon
Polarizability	65.66 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	229.284	31661259
DarkChem	[M-H]-	219.74	31661259
DeepCCS	[M-2H]-	259.359	30932474
DeepCCS	[M+Na]+	234.783	30932474
AllCCS	[M+H]+	241.3	32859911
AllCCS	[M+H-H2O]+	240.1	32859911
AllCCS	[M+NH4]+	242.3	32859911
AllCCS	[M+Na]+	242.6	32859911
AllCCS	[M-H]-	225.1	32859911
AllCCS	[M+Na-2H]-	228.1	32859911
AllCCS	[M+HCOO]-	231.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Benzoyloxy-6-oxo-12-ursen-28-oic acid	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC(=O)C6=CC=CC=C6)C(C)(C)C5C(=O)CC34C)C2C1C)C(O)=O	4281.9	Standard polar	33892256
3-Benzoyloxy-6-oxo-12-ursen-28-oic acid	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC(=O)C6=CC=CC=C6)C(C)(C)C5C(=O)CC34C)C2C1C)C(O)=O	4135.4	Standard non polar	33892256
3-Benzoyloxy-6-oxo-12-ursen-28-oic acid	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC(=O)C6=CC=CC=C6)C(C)(C)C5C(=O)CC34C)C2C1C)C(O)=O	4685.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Benzoyloxy-6-oxo-12-ursen-28-oic acid,1TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)C6=CC=CC=C6)C(C)(C)C5C(=O)CC43C)C2C1C	4493.3	Semi standard non polar	33892256
3-Benzoyloxy-6-oxo-12-ursen-28-oic acid,1TMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)C6=CC=CC=C6)C(C)(C)C5=C(O[Si](C)(C)C)CC43C)C2C1C	4496.5	Semi standard non polar	33892256
3-Benzoyloxy-6-oxo-12-ursen-28-oic acid,1TMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)C6=CC=CC=C6)C(C)(C)C5C(O[Si](C)(C)C)=CC43C)C2C1C	4534.4	Semi standard non polar	33892256
3-Benzoyloxy-6-oxo-12-ursen-28-oic acid,2TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)C6=CC=CC=C6)C(C)(C)C5=C(O[Si](C)(C)C)CC43C)C2C1C	4314.3	Semi standard non polar	33892256
3-Benzoyloxy-6-oxo-12-ursen-28-oic acid,2TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)C6=CC=CC=C6)C(C)(C)C5=C(O[Si](C)(C)C)CC43C)C2C1C	4216.0	Standard non polar	33892256
3-Benzoyloxy-6-oxo-12-ursen-28-oic acid,2TMS,isomer #2	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)C6=CC=CC=C6)C(C)(C)C5C(O[Si](C)(C)C)=CC43C)C2C1C	4329.9	Semi standard non polar	33892256
3-Benzoyloxy-6-oxo-12-ursen-28-oic acid,2TMS,isomer #2	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)C6=CC=CC=C6)C(C)(C)C5C(O[Si](C)(C)C)=CC43C)C2C1C	4059.1	Standard non polar	33892256
3-Benzoyloxy-6-oxo-12-ursen-28-oic acid,1TBDMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)C6=CC=CC=C6)C(C)(C)C5C(=O)CC43C)C2C1C	4738.5	Semi standard non polar	33892256
3-Benzoyloxy-6-oxo-12-ursen-28-oic acid,1TBDMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)C6=CC=CC=C6)C(C)(C)C5=C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4744.5	Semi standard non polar	33892256
3-Benzoyloxy-6-oxo-12-ursen-28-oic acid,1TBDMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)C6=CC=CC=C6)C(C)(C)C5C(O[Si](C)(C)C(C)(C)C)=CC43C)C2C1C	4773.6	Semi standard non polar	33892256
3-Benzoyloxy-6-oxo-12-ursen-28-oic acid,2TBDMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)C6=CC=CC=C6)C(C)(C)C5=C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4771.6	Semi standard non polar	33892256
3-Benzoyloxy-6-oxo-12-ursen-28-oic acid,2TBDMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)C6=CC=CC=C6)C(C)(C)C5=C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4636.5	Standard non polar	33892256
3-Benzoyloxy-6-oxo-12-ursen-28-oic acid,2TBDMS,isomer #2	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)C6=CC=CC=C6)C(C)(C)C5C(O[Si](C)(C)C(C)(C)C)=CC43C)C2C1C	4797.8	Semi standard non polar	33892256
3-Benzoyloxy-6-oxo-12-ursen-28-oic acid,2TBDMS,isomer #2	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)C6=CC=CC=C6)C(C)(C)C5C(O[Si](C)(C)C(C)(C)C)=CC43C)C2C1C	4446.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Benzoyloxy-6-oxo-12-ursen-28-oic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-3332490000-f818e3bdee0f346e1def	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Benzoyloxy-6-oxo-12-ursen-28-oic acid GC-MS (1 TMS) - 70eV, Positive	splash10-053r-3311139000-fd15186dee49d113569d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Benzoyloxy-6-oxo-12-ursen-28-oic acid GC-MS ("3-Benzoyloxy-6-oxo-12-ursen-28-oic acid,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Benzoyloxy-6-oxo-12-ursen-28-oic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Benzoyloxy-6-oxo-12-ursen-28-oic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Benzoyloxy-6-oxo-12-ursen-28-oic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Benzoyloxy-6-oxo-12-ursen-28-oic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Benzoyloxy-6-oxo-12-ursen-28-oic acid GC-MS (TBDMS_1_3) - 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 - 3-Benzoyloxy-6-oxo-12-ursen-28-oic acid 10V, Positive-QTOF	splash10-056r-0200290000-7b7f379cf4a5a6859f76	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Benzoyloxy-6-oxo-12-ursen-28-oic acid 20V, Positive-QTOF	splash10-0a4i-0700890000-19123781290785308435	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Benzoyloxy-6-oxo-12-ursen-28-oic acid 40V, Positive-QTOF	splash10-0a4i-4904420000-b7910b42eceddccc5174	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Benzoyloxy-6-oxo-12-ursen-28-oic acid 10V, Negative-QTOF	splash10-00di-0000190000-a689cec1b2034d583aeb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Benzoyloxy-6-oxo-12-ursen-28-oic acid 20V, Negative-QTOF	splash10-00b9-2300390000-638ad7c5e588f812550e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Benzoyloxy-6-oxo-12-ursen-28-oic acid 40V, Negative-QTOF	splash10-0fi0-6600910000-c3dbb891efd9c4032fd8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Benzoyloxy-6-oxo-12-ursen-28-oic acid 10V, Positive-QTOF	splash10-0pdi-0100960000-2b127473e7d274384f7c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Benzoyloxy-6-oxo-12-ursen-28-oic acid 20V, Positive-QTOF	splash10-0a4i-0222940000-29691def6c7f505b313e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Benzoyloxy-6-oxo-12-ursen-28-oic acid 40V, Positive-QTOF	splash10-0fki-3953100000-afe508597e46c461d43c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Benzoyloxy-6-oxo-12-ursen-28-oic acid 10V, Negative-QTOF	splash10-00di-0000090000-09460550243255eea2c3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Benzoyloxy-6-oxo-12-ursen-28-oic acid 20V, Negative-QTOF	splash10-00di-2200190000-299b45995bc2c7fb5474	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Benzoyloxy-6-oxo-12-ursen-28-oic acid 40V, Negative-QTOF	splash10-00b9-8300090000-f964da7e2aa5ae484cbf	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010817

KNApSAcK ID

C00055197

Chemspider ID

35013503

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751331

PDB ID

Not Available

ChEBI ID

172749

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 3-Benzoyloxy-6-oxo-12-ursen-28-oic acid (HMDB0032840)

MOL for HMDB0032840 (3-Benzoyloxy-6-oxo-12-ursen-28-oic acid)

3D MOL for HMDB0032840 (3-Benzoyloxy-6-oxo-12-ursen-28-oic acid)

3D SDF for HMDB0032840 (3-Benzoyloxy-6-oxo-12-ursen-28-oic acid)

3D-SDF for HMDB0032840 (3-Benzoyloxy-6-oxo-12-ursen-28-oic acid)

PDB for HMDB0032840 (3-Benzoyloxy-6-oxo-12-ursen-28-oic acid)

3D PDB for HMDB0032840 (3-Benzoyloxy-6-oxo-12-ursen-28-oic acid)

SMILES for HMDB0032840 (3-Benzoyloxy-6-oxo-12-ursen-28-oic acid)

INCHI for HMDB0032840 (3-Benzoyloxy-6-oxo-12-ursen-28-oic acid)

Structure for HMDB0032840 (3-Benzoyloxy-6-oxo-12-ursen-28-oic acid)

3D Structure for HMDB0032840 (3-Benzoyloxy-6-oxo-12-ursen-28-oic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra