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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:55:52 UTC

Update Date

2021-09-23 22:55:52 UTC

HMDB ID

HMDB0303052

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Oxo-olean-12-en-28-oic acid

Description

3-oxo-olean-12-en-28-oic acid is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. 3-oxo-olean-12-en-28-oic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 3-oxo-olean-12-en-28-oic acid can be found in common grape, which makes 3-oxo-olean-12-en-28-oic acid a potential biomarker for the consumption of this food product.

Structure

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


  Mrv1533007131513492D          

 36 40  0  0  1  0            999 V2000
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    1.8742   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2812    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1171    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  8  1  0  0  0  0
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 34 20  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
M  END

HMDB0303052
     RDKit          3D
3-Oxo-olean-12-en-28-oic acid
 79 83  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533007131513492D          

 36 40  0  0  1  0            999 V2000
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 17 15  1  0  0  0  0
 19  8  2  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 10  1  0  0  0  0
 22  9  1  0  0  0  0
 23 11  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 14  1  0  0  0  0
 25 18  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 21  1  0  0  0  0
 26 23  1  0  0  0  0
 27  5  1  1  0  0  0
 27 12  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28  6  1  6  0  0  0
 28 15  1  0  0  0  0
 28 19  1  0  0  0  0
 29  7  1  1  0  0  0
 29 13  1  0  0  0  0
 29 22  1  0  0  0  0
 29 28  1  0  0  0  0
 30 16  1  0  0  0  0
 30 17  1  0  0  0  0
 30 20  1  0  0  0  0
 30 24  1  1  0  0  0
 31 23  2  0  0  0  0
 32 24  2  0  0  0  0
 33 24  1  0  0  0  0
 34 20  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303052

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CCC2([H])[C@@]3(C)CCC(=O)C(C)(C)C3([H])CC[C@@]12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-22H,9-18H2,1-7H3,(H,32,33)/t20?,21?,22?,27-,28+,29+,30-/m0/s1

> <INCHI_KEY>
FMIMFCRXYXVFTA-YUVMXPMLSA-N

> <FORMULA>
C30H46O3

> <MOLECULAR_WEIGHT>
454.695

> <EXACT_MASS>
454.344695341

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
54.135839262624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,6aS,6bR,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-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>
7.15

> <JCHEM_LOGP>
7.158361139000001

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.95829273016813

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259192580446

> <JCHEM_PKA_STRONGEST_BASIC>
-7.4708850131332944

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
132.80219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,6aS,6bR,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303052
     RDKit          3D
3-Oxo-olean-12-en-28-oic acid
 79 83  0  0  0  0  0  0  0  0999 V2000
   -5.2213    2.6447    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    1.1720   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9151    0.7708   -1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0608    0.4458    1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7738   -0.9865    0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3953   -1.2821    0.2143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5886   -2.4951   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250   -3.5841   -0.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3006   -2.3791   -1.7957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437   -1.6963    1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1477   -1.9393    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105   -0.5487    0.7103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4962    0.0544    2.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3787    0.1523   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8724    1.2396   -0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186    1.6380   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3972    0.4352   -0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8412    0.7694   -0.3766 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3247    1.4843   -1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0495    1.7961    0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4791    2.3208    0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4132    1.3173    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4411    1.6585   -0.4102 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958   -0.1208    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1332   -0.9099   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3028   -0.4670    1.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028   -0.4477   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419   -1.5655    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -1.2718    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8945   -0.7620    0.1420 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7210   -1.9466   -0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900   -0.2019   -0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012    1.0916   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2828    2.8769   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9944    2.8669    1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5836    3.3170   -0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0544   -0.2910   -1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5482    1.1995   -2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9096    1.2503   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1006    0.5451    1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3371    0.8730    1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5457   -1.4325    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8767   -1.5434    1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2868   -2.5437   -1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918   -0.9608    2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9445   -2.6989    1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6150   -2.4935    1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924   -2.4843   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727    0.6471    2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916    0.7128    2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928   -0.7223    2.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476    1.8214   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4728    2.1246    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8949    2.4060   -1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424    0.1633   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914    1.3222   -2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4053    2.5623   -1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2692    1.0482   -2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    2.6781    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638    1.4518    1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5558    3.2332    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7883    2.6525    1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0948   -0.3743   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2724   -1.9158   -0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7724   -1.0545   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1187    0.2053    2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4303   -0.2501    2.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7280   -1.4905    1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8534   -0.8399   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9926   -2.5098   -0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021   -1.9273    1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4024   -2.2794    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745   -0.6927    2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805   -1.7769   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -1.8933   -1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7606   -2.9119   -0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737   -0.6124   -1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4680    1.4199   -1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9572    1.9356   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
 14 32  1  0
 32 33  1  0
 33  2  1  0
 32  6  1  0
 30 12  1  0
 30 17  1  0
 27 18  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 19 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 31 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       1.784  -1.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.498  -2.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.744   3.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.458   2.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.931  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.552   3.635   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.391  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.701   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.011  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.471  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.161   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.461   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.081   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.231   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.541   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.771  -0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.471   2.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.161   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.781   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   3.437   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.011   2.104   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.701   0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.851   2.104   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.391   2.104   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.771   2.104   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      16.321   0.770   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.771   4.771   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.461   3.437   0.000  0.00  0.00           O+0
HETATM   34  H   UNK     0       6.311   2.104   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      13.241   0.770   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       8.621   0.770   0.000  0.00  0.00           H+0
CONECT    1   25                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8    9   19                                                       
CONECT    9    8   22                                                       
CONECT   10   13   21                                                       
CONECT   11   12   23                                                       
CONECT   12   11   27                                                       
CONECT   13   10   29                                                       
CONECT   14   16   25                                                       
CONECT   15   17   28                                                       
CONECT   16   14   30                                                       
CONECT   17   15   30                                                       
CONECT   18   20   25                                                       
CONECT   19    8   20   28                                                  
CONECT   20   18   19   30   34                                             
CONECT   21   10   26   27   35                                             
CONECT   22    9   27   29   36                                             
CONECT   23   11   26   31                                                  
CONECT   24   30   32   33                                                  
CONECT   25    1    2   14   18                                             
CONECT   26    3    4   21   23                                             
CONECT   27    5   12   21   22                                             
CONECT   28    6   15   19   29                                             
CONECT   29    7   13   22   28                                             
CONECT   30   16   17   20   24                                             
CONECT   31   23                                                            
CONECT   32   24                                                            
CONECT   33   24                                                            
CONECT   34   20                                                            
CONECT   35   21                                                            
CONECT   36   22                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0303052
HETATM    1  C1  UNL     1      -5.221   2.645   0.029  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.915   1.172  -0.299  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.915   0.771  -1.329  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.061   0.446   1.024  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.774  -0.987   0.766  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.395  -1.282   0.214  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.589  -2.495  -0.624  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.125  -3.584  -0.281  1.00  0.00           O  
HETATM    9  O2  UNL     1      -4.301  -2.379  -1.796  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.544  -1.696   1.398  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.148  -1.939   0.895  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.510  -0.549   0.710  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.496   0.054   2.088  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.379   0.152  -0.232  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.872   1.240  -0.836  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.519   1.638  -0.497  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.397   0.435  -0.605  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.841   0.769  -0.377  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.325   1.484  -1.652  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.049   1.796   0.713  1.00  0.00           C  
HETATM   21  C19 UNL     1       4.479   2.321   0.627  1.00  0.00           C  
HETATM   22  C20 UNL     1       5.413   1.317   0.122  1.00  0.00           C  
HETATM   23  O3  UNL     1       6.441   1.659  -0.410  1.00  0.00           O  
HETATM   24  C21 UNL     1       5.096  -0.121   0.266  1.00  0.00           C  
HETATM   25  C22 UNL     1       6.133  -0.910  -0.505  1.00  0.00           C  
HETATM   26  C23 UNL     1       5.303  -0.467   1.725  1.00  0.00           C  
HETATM   27  C24 UNL     1       3.703  -0.448  -0.228  1.00  0.00           C  
HETATM   28  C25 UNL     1       3.142  -1.566   0.562  1.00  0.00           C  
HETATM   29  C26 UNL     1       1.808  -1.272   1.199  1.00  0.00           C  
HETATM   30  C27 UNL     1       0.894  -0.762   0.142  1.00  0.00           C  
HETATM   31  C28 UNL     1       0.721  -1.947  -0.832  1.00  0.00           C  
HETATM   32  C29 UNL     1      -2.790  -0.202  -0.600  1.00  0.00           C  
HETATM   33  C30 UNL     1      -3.501   1.092  -0.717  1.00  0.00           C  
HETATM   34  H1  UNL     1      -6.283   2.877  -0.185  1.00  0.00           H  
HETATM   35  H2  UNL     1      -4.994   2.867   1.091  1.00  0.00           H  
HETATM   36  H3  UNL     1      -4.584   3.317  -0.585  1.00  0.00           H  
HETATM   37  H4  UNL     1      -6.054  -0.291  -1.499  1.00  0.00           H  
HETATM   38  H5  UNL     1      -5.548   1.199  -2.306  1.00  0.00           H  
HETATM   39  H6  UNL     1      -6.910   1.250  -1.175  1.00  0.00           H  
HETATM   40  H7  UNL     1      -6.101   0.545   1.342  1.00  0.00           H  
HETATM   41  H8  UNL     1      -4.337   0.873   1.720  1.00  0.00           H  
HETATM   42  H9  UNL     1      -5.546  -1.432   0.096  1.00  0.00           H  
HETATM   43  H10 UNL     1      -4.877  -1.543   1.718  1.00  0.00           H  
HETATM   44  H11 UNL     1      -5.287  -2.544  -1.882  1.00  0.00           H  
HETATM   45  H12 UNL     1      -2.592  -0.961   2.223  1.00  0.00           H  
HETATM   46  H13 UNL     1      -2.945  -2.699   1.724  1.00  0.00           H  
HETATM   47  H14 UNL     1      -0.615  -2.494   1.705  1.00  0.00           H  
HETATM   48  H15 UNL     1      -1.192  -2.484  -0.038  1.00  0.00           H  
HETATM   49  H16 UNL     1       0.373   0.647   2.347  1.00  0.00           H  
HETATM   50  H17 UNL     1      -1.392   0.713   2.246  1.00  0.00           H  
HETATM   51  H18 UNL     1      -0.593  -0.722   2.903  1.00  0.00           H  
HETATM   52  H19 UNL     1      -1.448   1.821  -1.555  1.00  0.00           H  
HETATM   53  H20 UNL     1       0.473   2.125   0.481  1.00  0.00           H  
HETATM   54  H21 UNL     1       0.895   2.406  -1.210  1.00  0.00           H  
HETATM   55  H22 UNL     1       1.342   0.163  -1.708  1.00  0.00           H  
HETATM   56  H23 UNL     1       2.591   1.322  -2.498  1.00  0.00           H  
HETATM   57  H24 UNL     1       3.405   2.562  -1.541  1.00  0.00           H  
HETATM   58  H25 UNL     1       4.269   1.048  -2.036  1.00  0.00           H  
HETATM   59  H26 UNL     1       2.418   2.678   0.434  1.00  0.00           H  
HETATM   60  H27 UNL     1       2.864   1.452   1.718  1.00  0.00           H  
HETATM   61  H28 UNL     1       4.556   3.233   0.001  1.00  0.00           H  
HETATM   62  H29 UNL     1       4.788   2.652   1.659  1.00  0.00           H  
HETATM   63  H30 UNL     1       7.095  -0.374  -0.574  1.00  0.00           H  
HETATM   64  H31 UNL     1       6.272  -1.916  -0.060  1.00  0.00           H  
HETATM   65  H32 UNL     1       5.772  -1.054  -1.554  1.00  0.00           H  
HETATM   66  H33 UNL     1       6.119   0.205   2.130  1.00  0.00           H  
HETATM   67  H34 UNL     1       4.430  -0.250   2.359  1.00  0.00           H  
HETATM   68  H35 UNL     1       5.728  -1.491   1.867  1.00  0.00           H  
HETATM   69  H36 UNL     1       3.853  -0.840  -1.281  1.00  0.00           H  
HETATM   70  H37 UNL     1       2.993  -2.510  -0.044  1.00  0.00           H  
HETATM   71  H38 UNL     1       3.802  -1.927   1.401  1.00  0.00           H  
HETATM   72  H39 UNL     1       1.402  -2.279   1.517  1.00  0.00           H  
HETATM   73  H40 UNL     1       1.874  -0.693   2.118  1.00  0.00           H  
HETATM   74  H41 UNL     1      -0.081  -1.777  -1.554  1.00  0.00           H  
HETATM   75  H42 UNL     1       1.670  -1.893  -1.451  1.00  0.00           H  
HETATM   76  H43 UNL     1       0.761  -2.912  -0.338  1.00  0.00           H  
HETATM   77  H44 UNL     1      -2.674  -0.612  -1.656  1.00  0.00           H  
HETATM   78  H45 UNL     1      -3.468   1.420  -1.801  1.00  0.00           H  
HETATM   79  H46 UNL     1      -2.957   1.936  -0.201  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    4   33
CONECT    3   37   38   39
CONECT    4    5   40   41
CONECT    5    6   42   43
CONECT    6    7   10   32
CONECT    7    8    8    9
CONECT    9   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   14   30
CONECT   13   49   50   51
CONECT   14   15   15   32
CONECT   15   16   52
CONECT   16   17   53   54
CONECT   17   18   30   55
CONECT   18   19   20   27
CONECT   19   56   57   58
CONECT   20   21   59   60
CONECT   21   22   61   62
CONECT   22   23   23   24
CONECT   24   25   26   27
CONECT   25   63   64   65
CONECT   26   66   67   68
CONECT   27   28   69
CONECT   28   29   70   71
CONECT   29   30   72   73
CONECT   30   31
CONECT   31   74   75   76
CONECT   32   33   77
CONECT   33   78   79
END

HMDB0303052
     RDKit          3D
3-Oxo-olean-12-en-28-oic acid
 79 83  0  0  0  0  0  0  0  0999 V2000
   -5.2213    2.6447    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    1.1720   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9151    0.7708   -1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0608    0.4458    1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7738   -0.9865    0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3953   -1.2821    0.2143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5886   -2.4951   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250   -3.5841   -0.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3006   -2.3791   -1.7957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437   -1.6963    1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1477   -1.9393    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105   -0.5487    0.7103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4962    0.0544    2.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3787    0.1523   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8724    1.2396   -0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186    1.6380   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3972    0.4352   -0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8412    0.7694   -0.3766 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3247    1.4843   -1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0495    1.7961    0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4791    2.3208    0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4132    1.3173    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4411    1.6585   -0.4102 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958   -0.1208    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1332   -0.9099   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3028   -0.4670    1.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028   -0.4477   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419   -1.5655    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -1.2718    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8945   -0.7620    0.1420 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7210   -1.9466   -0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900   -0.2019   -0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012    1.0916   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2828    2.8769   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9944    2.8669    1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5836    3.3170   -0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0544   -0.2910   -1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5482    1.1995   -2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9096    1.2503   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1006    0.5451    1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3371    0.8730    1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5457   -1.4325    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8767   -1.5434    1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2868   -2.5437   -1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918   -0.9608    2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9445   -2.6989    1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6150   -2.4935    1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924   -2.4843   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727    0.6471    2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916    0.7128    2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928   -0.7223    2.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476    1.8214   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4728    2.1246    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8949    2.4060   -1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424    0.1633   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914    1.3222   -2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4053    2.5623   -1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2692    1.0482   -2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    2.6781    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638    1.4518    1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5558    3.2332    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7883    2.6525    1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0948   -0.3743   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2724   -1.9158   -0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7724   -1.0545   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1187    0.2053    2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4303   -0.2501    2.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7280   -1.4905    1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8534   -0.8399   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9926   -2.5098   -0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021   -1.9273    1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4024   -2.2794    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745   -0.6927    2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805   -1.7769   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -1.8933   -1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7606   -2.9119   -0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737   -0.6124   -1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4680    1.4199   -1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9572    1.9356   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
 14 32  1  0
 32 33  1  0
 33  2  1  0
 32  6  1  0
 30 12  1  0
 30 17  1  0
 27 18  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 19 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 31 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(4AS,6as,6BR,12ar)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator
3-oxo-Olean-12-en-28-Oate	Generator

Chemical Formula

C₃₀H₄₆O₃

Average Molecular Weight

454.695

Monoisotopic Molecular Weight

454.344695341

IUPAC Name

(4aS,6aS,6bR,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-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

(4aS,6aS,6bR,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]C12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CCC2([H])[C@@]3(C)CCC(=O)C(C)(C)C3([H])CC[C@@]12C)C(O)=O

InChI Identifier

InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-22H,9-18H2,1-7H3,(H,32,33)/t20?,21?,22?,27-,28+,29+,30-/m0/s1

InChI Key

FMIMFCRXYXVFTA-YUVMXPMLSA-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
Cyclic ketone
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Common grape (FooDB: FOOD00204)

Process

Not Available

Role

Not Available

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	7.15	ALOGPS
logP	7.16	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	132.8 m³·mol⁻¹	ChemAxon
Polarizability	54.14 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]+	215.019	32859911
AllCCS	[M+H-H2O]+	213.34	32859911
AllCCS	[M+Na]+	216.997	32859911
AllCCS	[M+NH4]+	216.558	32859911
AllCCS	[M-H]-	214.839	32859911
AllCCS	[M+Na-2H]-	216.634	32859911
AllCCS	[M+HCOO]-	218.759	32859911
DeepCCS	[M-2H]-	234.662	30932474
DeepCCS	[M+Na]+	208.852	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Oxo-olean-12-en-28-oic acid,2TMS,isomer #1	CC1(C)CC[C@]2(C(=O)O[Si](C)(C)C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CC[C@]43C)C2C1	3599.8	Semi standard non polar	33892256
3-Oxo-olean-12-en-28-oic acid,2TMS,isomer #1	CC1(C)CC[C@]2(C(=O)O[Si](C)(C)C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CC[C@]43C)C2C1	3447.0	Standard non polar	33892256
3-Oxo-olean-12-en-28-oic acid,2TMS,isomer #1	CC1(C)CC[C@]2(C(=O)O[Si](C)(C)C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CC[C@]43C)C2C1	3715.0	Standard polar	33892256
3-Oxo-olean-12-en-28-oic acid,2TBDMS,isomer #1	CC1(C)CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CC[C@]43C)C2C1	4063.8	Semi standard non polar	33892256
3-Oxo-olean-12-en-28-oic acid,2TBDMS,isomer #1	CC1(C)CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CC[C@]43C)C2C1	3848.3	Standard non polar	33892256
3-Oxo-olean-12-en-28-oic acid,2TBDMS,isomer #1	CC1(C)CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CC[C@]43C)C2C1	3929.4	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-olean-12-en-28-oic acid 10V, Positive-QTOF	splash10-0a4i-0000900000-47695edd156cb9f3614f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-olean-12-en-28-oic acid 20V, Positive-QTOF	splash10-0a4r-0133900000-33eb4486abda29d70f22	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-olean-12-en-28-oic acid 40V, Positive-QTOF	splash10-001r-3497300000-cf36e98a98a3818ba0a1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-olean-12-en-28-oic acid 10V, Negative-QTOF	splash10-0udi-0000900000-d5e403954f172c882bfd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-olean-12-en-28-oic acid 20V, Negative-QTOF	splash10-0pb9-0000900000-427038d677448d20a016	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-olean-12-en-28-oic acid 40V, Negative-QTOF	splash10-0006-6006900000-7111d5134ceeacb8865a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-olean-12-en-28-oic acid 10V, Positive-QTOF	splash10-0ap0-0000900000-bc547c229cbb8282a935	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-olean-12-en-28-oic acid 20V, Positive-QTOF	splash10-0f79-0697500000-164cba3ac649ec457694	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-olean-12-en-28-oic acid 40V, Positive-QTOF	splash10-00dr-1940000000-d6c260bd6530c0836369	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-olean-12-en-28-oic acid 10V, Negative-QTOF	splash10-0udi-0000900000-896a352facf680cb901f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-olean-12-en-28-oic acid 20V, Negative-QTOF	splash10-0udi-0000900000-8596d85ef99fda73d156	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-olean-12-en-28-oic acid 40V, Negative-QTOF	splash10-0udr-0003900000-e576a4695f8df6a282df	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

FDB007531

KNApSAcK ID

Not Available

Chemspider ID

413371

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

470665

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 3-Oxo-olean-12-en-28-oic acid (HMDB0303052)

MOL for HMDB0303052 (3-Oxo-olean-12-en-28-oic acid)

3D MOL for HMDB0303052 (3-Oxo-olean-12-en-28-oic acid)

3D SDF for HMDB0303052 (3-Oxo-olean-12-en-28-oic acid)

3D-SDF for HMDB0303052 (3-Oxo-olean-12-en-28-oic acid)

PDB for HMDB0303052 (3-Oxo-olean-12-en-28-oic acid)

3D PDB for HMDB0303052 (3-Oxo-olean-12-en-28-oic acid)

SMILES for HMDB0303052 (3-Oxo-olean-12-en-28-oic acid)

INCHI for HMDB0303052 (3-Oxo-olean-12-en-28-oic acid)

Structure for HMDB0303052 (3-Oxo-olean-12-en-28-oic acid)

3D Structure for HMDB0303052 (3-Oxo-olean-12-en-28-oic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra