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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:18:28 UTC

Update Date

2022-03-07 02:55:10 UTC

HMDB ID

HMDB0037065

Secondary Accession Numbers

HMDB37065

Metabolite Identification

Common Name

3-Oxo-12,18-ursadien-28-oic acid

Description

3-Oxo-12,18-ursadien-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 small amount of articles have been published on 3-Oxo-12,18-ursadien-28-oic acid.

Structure

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

  Mrv0541 05061309322D          

 33 37  0  0  0  0            999 V2000
    6.5372    3.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1083    3.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806   -1.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9648    1.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1082   -0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3863    0.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3937    1.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793    1.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2516    2.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793   -1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503    0.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3937   -0.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2517    1.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8227    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2516    1.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504   -1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9648    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1082    0.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8214   -1.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2516    0.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9661    1.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
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 31 23  2  0  0  0  0
 32 25  2  0  0  0  0
 33 25  1  0  0  0  0
M  END

HMDB0037065
     RDKit          3D
3-Oxo-12,18-ursadien-28-oic acid
 77 81  0  0  0  0  0  0  0  0999 V2000
   -2.7242   -2.6334    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 05061309322D          

 33 37  0  0  0  0            999 V2000
    6.5372    3.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1083    3.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0037065

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2=C1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18,21-22H,9-17H2,1-7H3,(H,32,33)

> <INCHI_KEY>
SHLWEZVZPAYIHX-UHFFFAOYSA-N

> <FORMULA>
C30H44O3

> <MOLECULAR_WEIGHT>
452.6686

> <EXACT_MASS>
452.329045274

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
53.26511820102874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.85

> <JCHEM_LOGP>
6.696095809333334

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.958288143360218

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.659392590318904

> <JCHEM_PKA_STRONGEST_BASIC>
-7.47088501313395

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
133.45909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037065
     RDKit          3D
3-Oxo-12,18-ursadien-28-oic acid
 77 81  0  0  0  0  0  0  0  0999 V2000
   -2.7242   -2.6334    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225   -1.4711    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983   -0.3721   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5307   -0.3512   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372   -1.4078   -0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597   -1.5073   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1370   -0.4872    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784   -0.5804    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197   -0.5068    1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058   -1.9383   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5574   -2.1410    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3521   -0.9999   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4354   -1.1933   -0.8770 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793    0.3732   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5570    1.2475   -1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3485    0.8934    1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132    0.4698   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367    1.8335   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355    1.9381    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    0.8279   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976    1.0208   -1.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262    0.9309    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798    1.0541    1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567    2.0993   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9989    2.0947   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7784    0.8547   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863    0.7610   -1.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2736    0.7318   -2.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709    0.7012   -2.8027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0959    0.9670    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4544   -0.1487    1.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0324   -1.4809    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4556   -2.5521    1.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8348   -3.5477    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7293   -2.4414    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2528   -2.9922    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870   -2.2374   -1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8722   -2.5032   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551   -1.3924   -1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038   -0.7733    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319   -0.7698    2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306    0.5050    2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4961   -1.2894    2.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941   -2.1898   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650   -2.6906    0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639   -3.0344   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092   -2.4630    1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7166    0.6471   -2.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5173    1.6403   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9223    2.0913   -1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8887    1.8569    1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3948    0.1494    2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4431    1.1669    1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3918    0.1404   -1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483    2.5569    0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    2.3143   -1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742    2.8946   -0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266    2.0240    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987    0.5338   -2.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337    0.6123   -2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417    2.0929   -2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1109    2.1248    1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109    0.4701    2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294    0.7994    2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1211    3.0152    0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756    2.2304   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695    2.8993   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432    2.4880    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005    1.3018   -3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1076    1.9020    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9358    1.0930   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9539   -0.0242    2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5464   -0.2167    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5312   -1.6244   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5580   -2.4638    1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1597   -3.5708    1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0483   -2.3535    2.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 26 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32  2  1  0
 26  3  1  0
 22  4  1  0
 20  7  1  0
 17  8  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 33 77  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      12.203   7.307   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.535   5.767   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.190  -3.113   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.211  -3.113   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.534   1.917   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.535  -0.393   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.188   1.839   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.202   3.457   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.868   2.687   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.536   4.997   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.868  -1.933   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.867   0.377   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.201   1.147   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.202  -1.163   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.537   3.457   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.869   0.377   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.203   1.147   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.203   5.767   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.869   4.997   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.535   2.687   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.534  -1.163   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.868   1.147   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.867  -1.163   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.869   3.457   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.536   1.917   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.201  -1.933   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.534   0.377   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.535   1.147   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.202   0.377   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.203   2.687   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.533  -1.933   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      13.536   0.377   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      14.870   2.687   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8    9   20                                                       
CONECT    9    8   22                                                       
CONECT   10   15   18                                                       
CONECT   11   14   21                                                       
CONECT   12   13   23                                                       
CONECT   13   12   27                                                       
CONECT   14   11   29                                                       
CONECT   15   10   30                                                       
CONECT   16   17   28                                                       
CONECT   17   16   30                                                       
CONECT   18    1   10   19                                                  
CONECT   19    2   18   24                                                  
CONECT   20    8   24   28                                                  
CONECT   21   11   26   27                                                  
CONECT   22    9   27   29                                                  
CONECT   23   12   26   31                                                  
CONECT   24   19   20   30                                                  
CONECT   25   30   32   33                                                  
CONECT   26    3    4   21   23                                             
CONECT   27    5   13   21   22                                             
CONECT   28    6   16   20   29                                             
CONECT   29    7   14   22   28                                             
CONECT   30   15   17   24   25                                             
CONECT   31   23                                                            
CONECT   32   25                                                            
CONECT   33   25                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0037065
HETATM    1  C1  UNL     1      -2.724  -2.633   0.805  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.523  -1.471   0.420  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.998  -0.372  -0.064  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.531  -0.351  -0.218  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.937  -1.408  -0.724  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.560  -1.507  -0.919  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.137  -0.487   0.047  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.578  -0.580   0.323  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.820  -0.507   1.843  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.106  -1.938  -0.091  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.557  -2.141   0.170  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.352  -1.000  -0.296  1.00  0.00           C  
HETATM   13  O1  UNL     1       6.435  -1.193  -0.877  1.00  0.00           O  
HETATM   14  C13 UNL     1       4.879   0.373  -0.082  1.00  0.00           C  
HETATM   15  C14 UNL     1       5.557   1.248  -1.158  1.00  0.00           C  
HETATM   16  C15 UNL     1       5.349   0.893   1.217  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.413   0.470  -0.386  1.00  0.00           C  
HETATM   18  C17 UNL     1       2.837   1.833  -0.343  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.436   1.938   0.175  1.00  0.00           C  
HETATM   20  C19 UNL     1       0.578   0.828  -0.380  1.00  0.00           C  
HETATM   21  C20 UNL     1       0.498   1.021  -1.864  1.00  0.00           C  
HETATM   22  C21 UNL     1      -0.826   0.931   0.159  1.00  0.00           C  
HETATM   23  C22 UNL     1      -0.880   1.054   1.641  1.00  0.00           C  
HETATM   24  C23 UNL     1      -1.557   2.099  -0.477  1.00  0.00           C  
HETATM   25  C24 UNL     1      -2.999   2.095  -0.163  1.00  0.00           C  
HETATM   26  C25 UNL     1      -3.778   0.855  -0.427  1.00  0.00           C  
HETATM   27  C26 UNL     1      -4.086   0.761  -1.878  1.00  0.00           C  
HETATM   28  O2  UNL     1      -5.274   0.732  -2.330  1.00  0.00           O  
HETATM   29  O3  UNL     1      -3.071   0.701  -2.803  1.00  0.00           O  
HETATM   30  C27 UNL     1      -5.096   0.967   0.293  1.00  0.00           C  
HETATM   31  C28 UNL     1      -5.454  -0.149   1.194  1.00  0.00           C  
HETATM   32  C29 UNL     1      -5.032  -1.481   0.559  1.00  0.00           C  
HETATM   33  C30 UNL     1      -5.456  -2.552   1.543  1.00  0.00           C  
HETATM   34  H1  UNL     1      -2.835  -3.548   0.202  1.00  0.00           H  
HETATM   35  H2  UNL     1      -1.729  -2.441   1.239  1.00  0.00           H  
HETATM   36  H3  UNL     1      -3.253  -2.992   1.773  1.00  0.00           H  
HETATM   37  H4  UNL     1      -1.487  -2.237  -1.067  1.00  0.00           H  
HETATM   38  H5  UNL     1       0.872  -2.503  -0.554  1.00  0.00           H  
HETATM   39  H6  UNL     1       0.855  -1.392  -1.950  1.00  0.00           H  
HETATM   40  H7  UNL     1       0.604  -0.773   1.013  1.00  0.00           H  
HETATM   41  H8  UNL     1       1.832  -0.770   2.337  1.00  0.00           H  
HETATM   42  H9  UNL     1       3.031   0.505   2.182  1.00  0.00           H  
HETATM   43  H10 UNL     1       3.496  -1.289   2.202  1.00  0.00           H  
HETATM   44  H11 UNL     1       2.894  -2.190  -1.127  1.00  0.00           H  
HETATM   45  H12 UNL     1       2.565  -2.691   0.554  1.00  0.00           H  
HETATM   46  H13 UNL     1       4.864  -3.034  -0.456  1.00  0.00           H  
HETATM   47  H14 UNL     1       4.809  -2.463   1.202  1.00  0.00           H  
HETATM   48  H15 UNL     1       5.717   0.647  -2.088  1.00  0.00           H  
HETATM   49  H16 UNL     1       6.517   1.640  -0.804  1.00  0.00           H  
HETATM   50  H17 UNL     1       4.922   2.091  -1.437  1.00  0.00           H  
HETATM   51  H18 UNL     1       4.889   1.857   1.526  1.00  0.00           H  
HETATM   52  H19 UNL     1       5.395   0.149   2.049  1.00  0.00           H  
HETATM   53  H20 UNL     1       6.443   1.167   1.084  1.00  0.00           H  
HETATM   54  H21 UNL     1       3.392   0.140  -1.474  1.00  0.00           H  
HETATM   55  H22 UNL     1       3.448   2.557   0.265  1.00  0.00           H  
HETATM   56  H23 UNL     1       2.825   2.314  -1.368  1.00  0.00           H  
HETATM   57  H24 UNL     1       0.974   2.895  -0.214  1.00  0.00           H  
HETATM   58  H25 UNL     1       1.427   2.024   1.257  1.00  0.00           H  
HETATM   59  H26 UNL     1       1.299   0.534  -2.452  1.00  0.00           H  
HETATM   60  H27 UNL     1      -0.434   0.612  -2.308  1.00  0.00           H  
HETATM   61  H28 UNL     1       0.542   2.093  -2.150  1.00  0.00           H  
HETATM   62  H29 UNL     1      -1.111   2.125   1.906  1.00  0.00           H  
HETATM   63  H30 UNL     1      -1.711   0.470   2.099  1.00  0.00           H  
HETATM   64  H31 UNL     1       0.029   0.799   2.178  1.00  0.00           H  
HETATM   65  H32 UNL     1      -1.121   3.015   0.023  1.00  0.00           H  
HETATM   66  H33 UNL     1      -1.376   2.230  -1.540  1.00  0.00           H  
HETATM   67  H34 UNL     1      -3.469   2.899  -0.808  1.00  0.00           H  
HETATM   68  H35 UNL     1      -3.143   2.488   0.873  1.00  0.00           H  
HETATM   69  H36 UNL     1      -3.000   1.302  -3.613  1.00  0.00           H  
HETATM   70  H37 UNL     1      -5.108   1.902   0.896  1.00  0.00           H  
HETATM   71  H38 UNL     1      -5.936   1.093  -0.436  1.00  0.00           H  
HETATM   72  H39 UNL     1      -4.954  -0.024   2.166  1.00  0.00           H  
HETATM   73  H40 UNL     1      -6.546  -0.217   1.292  1.00  0.00           H  
HETATM   74  H41 UNL     1      -5.531  -1.624  -0.397  1.00  0.00           H  
HETATM   75  H42 UNL     1      -6.558  -2.464   1.638  1.00  0.00           H  
HETATM   76  H43 UNL     1      -5.160  -3.571   1.181  1.00  0.00           H  
HETATM   77  H44 UNL     1      -5.048  -2.354   2.557  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    3   32
CONECT    3    4   26
CONECT    4    5    5   22
CONECT    5    6   37
CONECT    6    7   38   39
CONECT    7    8   20   40
CONECT    8    9   10   17
CONECT    9   41   42   43
CONECT   10   11   44   45
CONECT   11   12   46   47
CONECT   12   13   13   14
CONECT   14   15   16   17
CONECT   15   48   49   50
CONECT   16   51   52   53
CONECT   17   18   54
CONECT   18   19   55   56
CONECT   19   20   57   58
CONECT   20   21   22
CONECT   21   59   60   61
CONECT   22   23   24
CONECT   23   62   63   64
CONECT   24   25   65   66
CONECT   25   26   67   68
CONECT   26   27   30
CONECT   27   28   28   29
CONECT   29   69
CONECT   30   31   70   71
CONECT   31   32   72   73
CONECT   32   33   74
CONECT   33   75   76   77
END

HMDB0037065
     RDKit          3D
3-Oxo-12,18-ursadien-28-oic acid
 77 81  0  0  0  0  0  0  0  0999 V2000
   -2.7242   -2.6334    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225   -1.4711    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983   -0.3721   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5307   -0.3512   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372   -1.4078   -0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597   -1.5073   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1370   -0.4872    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784   -0.5804    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197   -0.5068    1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058   -1.9383   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5574   -2.1410    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3521   -0.9999   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4354   -1.1933   -0.8770 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793    0.3732   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5570    1.2475   -1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3485    0.8934    1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132    0.4698   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367    1.8335   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355    1.9381    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    0.8279   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976    1.0208   -1.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262    0.9309    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798    1.0541    1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567    2.0993   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9989    2.0947   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7784    0.8547   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863    0.7610   -1.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2736    0.7318   -2.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709    0.7012   -2.8027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0959    0.9670    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4544   -0.1487    1.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0324   -1.4809    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4556   -2.5521    1.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8348   -3.5477    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7293   -2.4414    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2528   -2.9922    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870   -2.2374   -1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8722   -2.5032   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551   -1.3924   -1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038   -0.7733    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319   -0.7698    2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306    0.5050    2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4961   -1.2894    2.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941   -2.1898   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650   -2.6906    0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639   -3.0344   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092   -2.4630    1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7166    0.6471   -2.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5173    1.6403   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9223    2.0913   -1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8887    1.8569    1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3948    0.1494    2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4431    1.1669    1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3918    0.1404   -1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483    2.5569    0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    2.3143   -1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742    2.8946   -0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266    2.0240    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987    0.5338   -2.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337    0.6123   -2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417    2.0929   -2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1109    2.1248    1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109    0.4701    2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294    0.7994    2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1211    3.0152    0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756    2.2304   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695    2.8993   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432    2.4880    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005    1.3018   -3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1076    1.9020    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9358    1.0930   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9539   -0.0242    2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5464   -0.2167    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5312   -1.6244   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5580   -2.4638    1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1597   -3.5708    1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0483   -2.3535    2.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 26 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32  2  1  0
 26  3  1  0
 22  4  1  0
 20  7  1  0
 17  8  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 33 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-oxo-12,18-Ursadien-28-Oate	Generator
1,2,6a,6b,9,9,12a-Heptamethyl-10-oxo-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-4a-carboxylate	Generator
3-oxo-18-Dehydroursolate	Generator

Chemical Formula

C₃₀H₄₄O₃

Average Molecular Weight

452.6686

Monoisotopic Molecular Weight

452.329045274

IUPAC Name

1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-4a-carboxylic acid

Traditional Name

1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,7,8,8a,11,12,12b,13-dodecahydropicene-4a-carboxylic acid

CAS Registry Number

273223-69-1

SMILES

CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2=C1C)C(O)=O

InChI Identifier

InChI=1S/C30H44O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18,21-22H,9-17H2,1-7H3,(H,32,33)

InChI Key

SHLWEZVZPAYIHX-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
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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037065)

Source

Endogenous

Endogenous (HMDB: HMDB0037065)

Plant

Plant (HMDB: HMDB0037065)

Animal

Animal (HMDB: HMDB0037065)

Exogenous

Food

Food (HMDB: HMDB0037065)

Fruit

Pome

Pomes (FooDB: FOOD00856)

Exogenous (HMDB: HMDB0037065)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037065)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037065)

Lipid metabolism pathway (HMDB: HMDB0037065)

Cellular process

Cell signaling (HMDB: HMDB0037065)

Biochemical process

Lipid transport (HMDB: HMDB0037065)

Role

Biological role

Energy source (HMDB: HMDB0037065)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037065)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	90 - 91 °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	0.0016 g/L	ALOGPS
logP	6.85	ALOGPS
logP	6.7	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.66	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	133.46 m³·mol⁻¹	ChemAxon
Polarizability	53.27 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	204.066	31661259
DarkChem	[M-H]-	198.32	31661259
DeepCCS	[M-2H]-	247.14	30932474
DeepCCS	[M+Na]+	222.448	30932474
AllCCS	[M+H]+	212.5	32859911
AllCCS	[M+H-H2O]+	210.7	32859911
AllCCS	[M+NH4]+	214.2	32859911
AllCCS	[M+Na]+	214.7	32859911
AllCCS	[M-H]-	214.8	32859911
AllCCS	[M+Na-2H]-	216.5	32859911
AllCCS	[M+HCOO]-	218.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Oxo-12,18-ursadien-28-oic acid	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2=C1C)C(O)=O	4345.5	Standard polar	33892256
3-Oxo-12,18-ursadien-28-oic acid	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2=C1C)C(O)=O	3499.3	Standard non polar	33892256
3-Oxo-12,18-ursadien-28-oic acid	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2=C1C)C(O)=O	3679.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Oxo-12,18-ursadien-28-oic acid,1TMS,isomer #1	CC1=C2C3=CCC4C5(C)CCC(=O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CCC1C	3540.9	Semi standard non polar	33892256
3-Oxo-12,18-ursadien-28-oic acid,1TMS,isomer #2	CC1=C2C3=CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O)CCC1C	3666.8	Semi standard non polar	33892256
3-Oxo-12,18-ursadien-28-oic acid,2TMS,isomer #1	CC1=C2C3=CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CCC1C	3529.1	Semi standard non polar	33892256
3-Oxo-12,18-ursadien-28-oic acid,2TMS,isomer #1	CC1=C2C3=CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CCC1C	3363.7	Standard non polar	33892256
3-Oxo-12,18-ursadien-28-oic acid,1TBDMS,isomer #1	CC1=C2C3=CCC4C5(C)CCC(=O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC1C	3778.8	Semi standard non polar	33892256
3-Oxo-12,18-ursadien-28-oic acid,1TBDMS,isomer #2	CC1=C2C3=CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O)CCC1C	3866.8	Semi standard non polar	33892256
3-Oxo-12,18-ursadien-28-oic acid,2TBDMS,isomer #1	CC1=C2C3=CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC1C	3978.1	Semi standard non polar	33892256
3-Oxo-12,18-ursadien-28-oic acid,2TBDMS,isomer #1	CC1=C2C3=CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC1C	3799.9	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-Oxo-12,18-ursadien-28-oic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-059i-0012900000-c7a94229721abafddfc3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Oxo-12,18-ursadien-28-oic acid GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-1001960000-2ab5103e48af86da9ba8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Oxo-12,18-ursadien-28-oic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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-Oxo-12,18-ursadien-28-oic acid 10V, Positive-QTOF	splash10-0udi-0000900000-acfb61071ce740d3a66c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-12,18-ursadien-28-oic acid 20V, Positive-QTOF	splash10-0a4r-1022900000-3c3d66c5064fc06a72e9	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-12,18-ursadien-28-oic acid 40V, Positive-QTOF	splash10-0fe1-5097600000-37227c3619f8c30b5436	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-12,18-ursadien-28-oic acid 10V, Negative-QTOF	splash10-0udi-0000900000-0b4839f1e04eac240482	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-12,18-ursadien-28-oic acid 20V, Negative-QTOF	splash10-0pb9-0000900000-a7443c0ed579ee179b68	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-12,18-ursadien-28-oic acid 40V, Negative-QTOF	splash10-0006-6006900000-23894b1eda4669d8a9fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-12,18-ursadien-28-oic acid 10V, Positive-QTOF	splash10-0udi-0000900000-b961813711477ca6435e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-12,18-ursadien-28-oic acid 20V, Positive-QTOF	splash10-0f7a-0694200000-f73d3e6ef79e20c84029	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-12,18-ursadien-28-oic acid 40V, Positive-QTOF	splash10-0019-4890000000-71e8e06be5da2015d11a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-12,18-ursadien-28-oic acid 10V, Negative-QTOF	splash10-0udi-0000900000-18e1b262cc7028e19d9d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-12,18-ursadien-28-oic acid 20V, Negative-QTOF	splash10-0udi-0000900000-eeb51583ee8cb0c84453	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-12,18-ursadien-28-oic acid 40V, Negative-QTOF	splash10-0a4i-0000900000-83af2afc5140cf02a16f	2021-09-24	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

FDB016049

KNApSAcK ID

C00057316

Chemspider ID

35014367

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14707579

PDB ID

Not Available

ChEBI ID

168689

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-Oxo-12,18-ursadien-28-oic acid (HMDB0037065)

MOL for HMDB0037065 (3-Oxo-12,18-ursadien-28-oic acid)

3D MOL for HMDB0037065 (3-Oxo-12,18-ursadien-28-oic acid)

3D SDF for HMDB0037065 (3-Oxo-12,18-ursadien-28-oic acid)

3D-SDF for HMDB0037065 (3-Oxo-12,18-ursadien-28-oic acid)

PDB for HMDB0037065 (3-Oxo-12,18-ursadien-28-oic acid)

3D PDB for HMDB0037065 (3-Oxo-12,18-ursadien-28-oic acid)

SMILES for HMDB0037065 (3-Oxo-12,18-ursadien-28-oic acid)

INCHI for HMDB0037065 (3-Oxo-12,18-ursadien-28-oic acid)

Structure for HMDB0037065 (3-Oxo-12,18-ursadien-28-oic acid)

3D Structure for HMDB0037065 (3-Oxo-12,18-ursadien-28-oic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra