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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 23:02:59 UTC

Update Date

2021-09-23 23:03:01 UTC

HMDB ID

HMDB0303067

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Oleanolic acid methyl ester

Description

Oleanolic acid methyl ester is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Oleanolic acid methyl ester is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Oleanolic acid methyl ester can be found in common grape, which makes oleanolic acid methyl ester a potential biomarker for the consumption of this food product.

Structure

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


  Mrv1533004161502312D          

 34 38  0  0  0  0            999 V2000
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   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
  5 34  1  0  0  0  0
M  END

HMDB0303067
     RDKit          3D
Oleanolic acid methyl ester
 84 88  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004161502312D          

 34 38  0  0  0  0            999 V2000
   -0.5230   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 13 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
  5 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303067

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C12CCC(C)(C)CC1C1=CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-24,32H,10-19H2,1-8H3

> <INCHI_KEY>
BTXWOKJOAGWCSN-UHFFFAOYSA-N

> <FORMULA>
C31H50O3

> <MOLECULAR_WEIGHT>
470.738

> <EXACT_MASS>
470.37599547

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
57.01169966398642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
6.98

> <JCHEM_LOGP>
6.740727489333335

> <ALOGPS_LOGS>
-6.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489433291560097

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351216468044497

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
138.39360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303067
     RDKit          3D
Oleanolic acid methyl ester
 84 88  0  0  0  0  0  0  0  0999 V2000
    4.9889   -2.6605   -2.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4373   -1.7277   -1.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362   -2.0541   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3936   -3.3118    0.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0090   -1.2063    0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1284   -0.9654    1.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2823   -0.3559    1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    0.8222    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1145    2.0727    1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1262    0.9507   -0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6970    0.8341   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6529    0.1963    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    0.3665   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8723    1.6277   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    1.9745   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709    0.8217   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8251    1.1948    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1789    2.2522   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138    1.8207    1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2257    1.2180    2.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4445    0.8823    1.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1146    2.0802    0.9779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1308    0.1437    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6953   -1.2774    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9584    0.7204   -1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7016    0.0089   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0271   -1.1752    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115   -1.5687   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872   -0.4042   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -0.0485   -2.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4332   -0.8169   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -1.6256   -1.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5045   -1.7053    0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7954   -1.7981    1.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8445   -3.2154   -1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1904   -3.3623   -2.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3565   -2.0736   -2.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4521   -1.9325    2.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7607   -0.2955    2.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0462   -0.0432    1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -1.1650    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1476    2.1531    1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    2.9833    0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4320    1.9866    2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    1.2699   -1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6328   -0.0341   -0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8881    1.7078   -0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4217    1.9260   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604    0.4722   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469    0.7888    1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248    2.4156    0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4517    2.0512   -1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844    2.9256   -0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232    0.7211    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7804    1.8550   -1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8659    3.0309   -0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078    2.8413   -1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960    1.7686    2.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007    2.9312    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9390    0.3452    2.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5770    1.9877    2.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1377    0.3320    1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6639    2.8502    1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8225   -1.1899    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4232   -1.9305   -0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4990   -1.6715    1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6336    0.3448   -2.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0394    1.8234   -1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0237    0.3596   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6650   -0.1182   -1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604   -0.9541    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745   -2.0688    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778   -1.7743   -1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671   -2.5305   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463   -0.8545   -2.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284    0.7899   -2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017    0.1818   -2.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634   -1.7837   -2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850   -1.1587   -2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249   -2.7085   -1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2315   -2.7828    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882   -1.4586    1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967   -1.2785    2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401   -2.8573    1.8943 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 12  5  1  0
 31 13  1  0
 34  5  1  0
 29 16  1  0
 26 17  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 34 83  1  0
 34 84  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -0.976 -12.471   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.883  -6.610   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.831  -5.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.023 -11.335   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   12   34                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11    5   13                                                  
CONECT   13   12   14   31                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   29                                                  
CONECT   17   16   18   19   26                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   17   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   16   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   13   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33    5                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0303067
HETATM    1  C1  UNL     1       4.989  -2.661  -2.051  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.437  -1.728  -1.137  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.636  -2.054  -0.092  1.00  0.00           C  
HETATM    4  O2  UNL     1       3.394  -3.312   0.027  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.009  -1.206   0.917  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.128  -0.965   1.939  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.282  -0.356   1.225  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.035   0.822   0.369  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.115   2.073   1.258  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.126   0.951  -0.662  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.697   0.834  -0.354  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.653   0.196   0.492  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.279   0.366  -0.005  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.872   1.628  -0.095  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.515   1.975  -0.582  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.371   0.822  -0.040  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.825   1.195   0.005  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.179   2.252  -1.025  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.114   1.821   1.360  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.226   1.218   2.117  1.00  0.00           C  
HETATM   21  C19 UNL     1      -5.445   0.882   1.297  1.00  0.00           C  
HETATM   22  O3  UNL     1      -6.115   2.080   0.978  1.00  0.00           O  
HETATM   23  C20 UNL     1      -5.131   0.144   0.039  1.00  0.00           C  
HETATM   24  C21 UNL     1      -5.695  -1.277   0.215  1.00  0.00           C  
HETATM   25  C22 UNL     1      -5.958   0.720  -1.122  1.00  0.00           C  
HETATM   26  C23 UNL     1      -3.702   0.009  -0.301  1.00  0.00           C  
HETATM   27  C24 UNL     1      -3.027  -1.175   0.336  1.00  0.00           C  
HETATM   28  C25 UNL     1      -1.911  -1.569  -0.627  1.00  0.00           C  
HETATM   29  C26 UNL     1      -0.987  -0.404  -0.746  1.00  0.00           C  
HETATM   30  C27 UNL     1      -0.985  -0.048  -2.249  1.00  0.00           C  
HETATM   31  C28 UNL     1       0.433  -0.817  -0.344  1.00  0.00           C  
HETATM   32  C29 UNL     1       0.948  -1.626  -1.516  1.00  0.00           C  
HETATM   33  C30 UNL     1       0.504  -1.705   0.845  1.00  0.00           C  
HETATM   34  C31 UNL     1       1.795  -1.798   1.552  1.00  0.00           C  
HETATM   35  H1  UNL     1       5.845  -3.215  -1.604  1.00  0.00           H  
HETATM   36  H2  UNL     1       4.190  -3.362  -2.408  1.00  0.00           H  
HETATM   37  H3  UNL     1       5.356  -2.074  -2.912  1.00  0.00           H  
HETATM   38  H4  UNL     1       4.452  -1.933   2.355  1.00  0.00           H  
HETATM   39  H5  UNL     1       3.761  -0.295   2.745  1.00  0.00           H  
HETATM   40  H6  UNL     1       6.046  -0.043   1.999  1.00  0.00           H  
HETATM   41  H7  UNL     1       5.775  -1.165   0.609  1.00  0.00           H  
HETATM   42  H8  UNL     1       6.148   2.153   1.623  1.00  0.00           H  
HETATM   43  H9  UNL     1       4.885   2.983   0.679  1.00  0.00           H  
HETATM   44  H10 UNL     1       4.432   1.987   2.126  1.00  0.00           H  
HETATM   45  H11 UNL     1       5.725   1.270  -1.657  1.00  0.00           H  
HETATM   46  H12 UNL     1       6.633  -0.034  -0.878  1.00  0.00           H  
HETATM   47  H13 UNL     1       6.888   1.708  -0.386  1.00  0.00           H  
HETATM   48  H14 UNL     1       3.422   1.926  -0.443  1.00  0.00           H  
HETATM   49  H15 UNL     1       3.760   0.472  -1.395  1.00  0.00           H  
HETATM   50  H16 UNL     1       2.747   0.789   1.493  1.00  0.00           H  
HETATM   51  H17 UNL     1       1.525   2.416   0.174  1.00  0.00           H  
HETATM   52  H18 UNL     1      -0.452   2.051  -1.649  1.00  0.00           H  
HETATM   53  H19 UNL     1      -0.784   2.926  -0.046  1.00  0.00           H  
HETATM   54  H20 UNL     1      -1.023   0.721   1.025  1.00  0.00           H  
HETATM   55  H21 UNL     1      -3.780   1.855  -1.864  1.00  0.00           H  
HETATM   56  H22 UNL     1      -3.866   3.031  -0.569  1.00  0.00           H  
HETATM   57  H23 UNL     1      -2.308   2.841  -1.371  1.00  0.00           H  
HETATM   58  H24 UNL     1      -2.196   1.769   2.019  1.00  0.00           H  
HETATM   59  H25 UNL     1      -3.301   2.931   1.283  1.00  0.00           H  
HETATM   60  H26 UNL     1      -3.939   0.345   2.762  1.00  0.00           H  
HETATM   61  H27 UNL     1      -4.577   1.988   2.868  1.00  0.00           H  
HETATM   62  H28 UNL     1      -6.138   0.332   1.981  1.00  0.00           H  
HETATM   63  H29 UNL     1      -5.664   2.850   1.410  1.00  0.00           H  
HETATM   64  H30 UNL     1      -6.823  -1.190   0.159  1.00  0.00           H  
HETATM   65  H31 UNL     1      -5.423  -1.930  -0.621  1.00  0.00           H  
HETATM   66  H32 UNL     1      -5.499  -1.671   1.219  1.00  0.00           H  
HETATM   67  H33 UNL     1      -5.634   0.345  -2.092  1.00  0.00           H  
HETATM   68  H34 UNL     1      -6.039   1.823  -1.047  1.00  0.00           H  
HETATM   69  H35 UNL     1      -7.024   0.360  -0.995  1.00  0.00           H  
HETATM   70  H36 UNL     1      -3.665  -0.118  -1.426  1.00  0.00           H  
HETATM   71  H37 UNL     1      -2.560  -0.954   1.291  1.00  0.00           H  
HETATM   72  H38 UNL     1      -3.674  -2.069   0.408  1.00  0.00           H  
HETATM   73  H39 UNL     1      -2.478  -1.774  -1.593  1.00  0.00           H  
HETATM   74  H40 UNL     1      -1.467  -2.530  -0.383  1.00  0.00           H  
HETATM   75  H41 UNL     1      -1.446  -0.855  -2.865  1.00  0.00           H  
HETATM   76  H42 UNL     1      -1.728   0.790  -2.447  1.00  0.00           H  
HETATM   77  H43 UNL     1      -0.002   0.182  -2.634  1.00  0.00           H  
HETATM   78  H44 UNL     1       0.163  -1.784  -2.319  1.00  0.00           H  
HETATM   79  H45 UNL     1       1.785  -1.159  -2.057  1.00  0.00           H  
HETATM   80  H46 UNL     1       1.125  -2.709  -1.247  1.00  0.00           H  
HETATM   81  H47 UNL     1       0.232  -2.783   0.588  1.00  0.00           H  
HETATM   82  H48 UNL     1      -0.288  -1.459   1.617  1.00  0.00           H  
HETATM   83  H49 UNL     1       1.697  -1.279   2.558  1.00  0.00           H  
HETATM   84  H50 UNL     1       2.040  -2.857   1.894  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   12   34
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9   10   11
CONECT    9   42   43   44
CONECT   10   45   46   47
CONECT   11   12   48   49
CONECT   12   13   50
CONECT   13   14   14   31
CONECT   14   15   51
CONECT   15   16   52   53
CONECT   16   17   29   54
CONECT   17   18   19   26
CONECT   18   55   56   57
CONECT   19   20   58   59
CONECT   20   21   60   61
CONECT   21   22   23   62
CONECT   22   63
CONECT   23   24   25   26
CONECT   24   64   65   66
CONECT   25   67   68   69
CONECT   26   27   70
CONECT   27   28   71   72
CONECT   28   29   73   74
CONECT   29   30   31
CONECT   30   75   76   77
CONECT   31   32   33
CONECT   32   78   79   80
CONECT   33   34   81   82
CONECT   34   83   84
END

HMDB0303067
     RDKit          3D
Oleanolic acid methyl ester
 84 88  0  0  0  0  0  0  0  0999 V2000
    4.9889   -2.6605   -2.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4373   -1.7277   -1.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362   -2.0541   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3936   -3.3118    0.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0090   -1.2063    0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1284   -0.9654    1.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2823   -0.3559    1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    0.8222    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1145    2.0727    1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1262    0.9507   -0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6970    0.8341   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6529    0.1963    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    0.3665   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8723    1.6277   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    1.9745   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709    0.8217   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8251    1.1948    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1789    2.2522   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138    1.8207    1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2257    1.2180    2.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4445    0.8823    1.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1146    2.0802    0.9779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1308    0.1437    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6953   -1.2774    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9584    0.7204   -1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7016    0.0089   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0271   -1.1752    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115   -1.5687   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872   -0.4042   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -0.0485   -2.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4332   -0.8169   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -1.6256   -1.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5045   -1.7053    0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7954   -1.7981    1.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8445   -3.2154   -1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1904   -3.3623   -2.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3565   -2.0736   -2.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4521   -1.9325    2.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7607   -0.2955    2.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0462   -0.0432    1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -1.1650    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1476    2.1531    1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    2.9833    0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4320    1.9866    2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    1.2699   -1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6328   -0.0341   -0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8881    1.7078   -0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4217    1.9260   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604    0.4722   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469    0.7888    1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248    2.4156    0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4517    2.0512   -1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844    2.9256   -0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232    0.7211    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7804    1.8550   -1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8659    3.0309   -0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078    2.8413   -1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960    1.7686    2.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007    2.9312    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9390    0.3452    2.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5770    1.9877    2.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1377    0.3320    1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6639    2.8502    1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8225   -1.1899    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4232   -1.9305   -0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4990   -1.6715    1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6336    0.3448   -2.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0394    1.8234   -1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0237    0.3596   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6650   -0.1182   -1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604   -0.9541    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745   -2.0688    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778   -1.7743   -1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671   -2.5305   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463   -0.8545   -2.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284    0.7899   -2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017    0.1818   -2.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634   -1.7837   -2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850   -1.1587   -2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249   -2.7085   -1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2315   -2.7828    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882   -1.4586    1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967   -1.2785    2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401   -2.8573    1.8943 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 12  5  1  0
 31 13  1  0
 34  5  1  0
 29 16  1  0
 26 17  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 34 83  1  0
 34 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid	Generator
Oleanolate methyl ester	Generator

Chemical Formula

C₃₁H₅₀O₃

Average Molecular Weight

470.738

Monoisotopic Molecular Weight

470.37599547

IUPAC Name

methyl 10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Traditional Name

methyl 10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C12CCC(C)(C)CC1C1=CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)CC2

InChI Identifier

InChI=1S/C31H50O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-24,32H,10-19H2,1-8H3

InChI Key

BTXWOKJOAGWCSN-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
Methyl ester
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Common grape (FooDB: FOOD00204)

Process

Not Available

Role

Biological role

hemolytic (HMDB: HMDB0303067)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.98	ALOGPS
logP	6.74	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	138.39 m³·mol⁻¹	ChemAxon
Polarizability	57.01 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
AllCCS	[M+H]+	222.267	32859911
AllCCS	[M+H-H2O]+	220.698	32859911
AllCCS	[M+Na]+	224.115	32859911
AllCCS	[M+NH4]+	223.705	32859911
AllCCS	[M-H]-	215.071	32859911
AllCCS	[M+Na-2H]-	217.333	32859911
AllCCS	[M+HCOO]-	219.97	32859911
DeepCCS	[M-2H]-	251.649	30932474
DeepCCS	[M+Na]+	227.214	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleanolic acid methyl ester 10V, Positive-QTOF	splash10-0fk9-0000900000-c4e262a4f3797154caa8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleanolic acid methyl ester 20V, Positive-QTOF	splash10-0fkj-0015900000-4503809d620791effb32	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleanolic acid methyl ester 40V, Positive-QTOF	splash10-05mo-2219300000-a1cc2d01d38ef5771829	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleanolic acid methyl ester 10V, Negative-QTOF	splash10-014i-0000900000-d11569c51d2a7df5304e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleanolic acid methyl ester 20V, Negative-QTOF	splash10-014i-0000900000-cd572d887864a7b36800	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleanolic acid methyl ester 40V, Negative-QTOF	splash10-0kml-1001900000-c4b506621feacb6c4ae1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleanolic acid methyl ester 10V, Positive-QTOF	splash10-00di-0000900000-3a2ecb2c3963a9399126	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleanolic acid methyl ester 20V, Positive-QTOF	splash10-00di-0696800000-6dd79b32a02bacdff003	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleanolic acid methyl ester 40V, Positive-QTOF	splash10-0w29-1923400000-bbe0504802f1d84c60a7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleanolic acid methyl ester 10V, Negative-QTOF	splash10-014i-0000900000-63c5f0240bd8a6951011	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleanolic acid methyl ester 20V, Negative-QTOF	splash10-014i-0000900000-a20eec2a36b6114b60a3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleanolic acid methyl ester 40V, Negative-QTOF	splash10-014i-0000900000-62af51e65a7d32649948	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB007592

KNApSAcK ID

Not Available

Chemspider ID

109257

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122541

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

Not Available

Showing metabocard for Oleanolic acid methyl ester (HMDB0303067)

MOL for HMDB0303067 (Oleanolic acid methyl ester)

3D MOL for HMDB0303067 (Oleanolic acid methyl ester)

3D SDF for HMDB0303067 (Oleanolic acid methyl ester)

3D-SDF for HMDB0303067 (Oleanolic acid methyl ester)

PDB for HMDB0303067 (Oleanolic acid methyl ester)

3D PDB for HMDB0303067 (Oleanolic acid methyl ester)

SMILES for HMDB0303067 (Oleanolic acid methyl ester)

INCHI for HMDB0303067 (Oleanolic acid methyl ester)

Structure for HMDB0303067 (Oleanolic acid methyl ester)

3D Structure for HMDB0303067 (Oleanolic acid methyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra