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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:10:51 UTC

Update Date

2022-03-07 02:56:40 UTC

HMDB ID

HMDB0040618

Secondary Accession Numbers

HMDB40618

Metabolite Identification

Common Name

16-Hydroxy-3-oxo-12-oleanen-28-oic acid

Description

16-Hydroxy-3-oxo-12-oleanen-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 16-Hydroxy-3-oxo-12-oleanen-28-oic acid.

Structure

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


  Mrv0541 02241207412D          

 34 38  0  0  0  0            999 V2000
   -1.4423   -1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7006    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4423   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1020    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

HMDB0040618
     RDKit          3D
16-Hydroxy-3-oxo-12-oleanen-28-oic acid
 80 84  0  0  0  0  0  0  0  0999 V2000
   -5.3122    0.3567    1.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 80  1  0
M  END


  Mrv0541 02241207412D          

 34 38  0  0  0  0            999 V2000
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  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040618

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-21,23,32H,9-17H2,1-7H3,(H,33,34)

> <INCHI_KEY>
NMCMUIZIKSPDCX-UHFFFAOYSA-N

> <FORMULA>
C30H46O4

> <MOLECULAR_WEIGHT>
470.6838

> <EXACT_MASS>
470.33960996

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.183409017775034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-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>
5.88

> <JCHEM_LOGP>
5.927550072000001

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.670589022364336

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.60865638711128

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0579671638967847

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
134.31769999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-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

$$$$

HMDB0040618
     RDKit          3D
16-Hydroxy-3-oxo-12-oleanen-28-oic acid
 80 84  0  0  0  0  0  0  0  0999 V2000
   -5.3122    0.3567    1.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0079   -0.3085    0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0010   -1.4388    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1597    0.6345   -0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1438    1.7245   -0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7010    1.2126   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9111    2.4256   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2861    2.4500    1.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855    3.5301   -0.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853    0.7309   -1.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266    1.8957   -2.5791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2637   -0.3208   -1.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717   -0.8584   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840   -2.3753   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207   -0.3275    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5391   -0.3314    1.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8109   -0.8563    1.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951   -1.2848    0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515   -0.9130    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2550   -1.4058    2.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -1.6661   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5344   -0.9325   -1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1617    0.3011   -0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1852    0.7020   -1.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5422    1.0179    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4405    0.8619    1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5552    2.4935    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    0.5734    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0710    1.3222   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627    0.5900   -1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -0.7980   -0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1673   -1.7011   -1.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6188    0.2235    0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6300   -0.8983    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3666    0.1790    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1709    1.4408    1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6675   -0.1198    2.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6957   -2.1546   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0117   -1.0637    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1084   -2.0226    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1515    1.0964   -0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1541    0.0143   -1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2550    2.2877   -1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3697    2.4140    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6336    4.2125   -0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404    0.4220   -2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279    1.6940   -3.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464    0.0404   -2.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933   -1.1699   -2.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922   -2.6598    0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929   -2.9950   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634   -2.6718   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9900    0.0848    2.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859   -0.0672    2.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7327   -1.7011    2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769   -2.4125    0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368   -0.5980    2.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567   -2.3018    2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3214   -1.7896    2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758   -2.6982   -0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8548   -1.9101    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9209   -0.6720   -2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3579   -1.5809   -1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9028    1.0834    2.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544   -0.0982    1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    1.6371    1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531    2.6764   -1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9087    3.1066    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077    2.8500    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    0.9302    1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540    2.1884   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    1.8519    0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    0.5806   -1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4149    1.2856   -1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947   -1.1203   -2.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303   -2.6441   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246   -2.0252   -2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8131    0.7603    1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4884   -1.5275    1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5628   -1.4620   -0.4289 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  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 15 33  1  0
 33 34  1  0
 34  2  1  0
 33  6  1  0
 31 13  1  0
 31 18  1  0
 28 19  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 26 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 32 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 34 79  1  0
 34 80  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.692  -3.076   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.308  -3.846   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.076  -3.076   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.076  -1.539   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.076  -0.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.692   3.079   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.692   1.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.308   0.769   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.076   1.539   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.308   0.769   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.308  -0.769   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.692  -1.539   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.692  -0.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.310   3.079   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.310   1.539   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.924   0.769   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.924  -0.769   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.692  -1.539   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.308  -0.769   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.308  -2.309   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.310  -1.539   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.310  -0.001   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.695   0.769   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.924  -2.309   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.077  -0.769   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.308  -1.539   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.308  -3.076   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.695  -3.846   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.846  -5.233   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.077  -3.846   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.309  -5.233   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.309   5.233   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.079   3.849   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.847   5.233   0.000  0.00  0.00           C+0
CONECT    1    2   12   30                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11   19                                             
CONECT    5    4                                                            
CONECT    6    7   33                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    4   10   12                                                  
CONECT   12    1   11   13   25                                             
CONECT   13   12                                                            
CONECT   14   15   33                                                       
CONECT   15   14   16                                                       
CONECT   16    7   15   17   22                                             
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19    4    8   18   20                                             
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22   16   21   23                                                  
CONECT   23   22                                                            
CONECT   24   17                                                            
CONECT   25   12   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30    1   27   29   31                                             
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33    6   14   32   34                                             
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0040618
HETATM    1  C1  UNL     1      -5.312   0.357   1.907  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.008  -0.308   0.587  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.001  -1.439   0.411  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.160   0.635  -0.586  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.144   1.724  -0.585  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.701   1.213  -0.503  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.911   2.426  -0.072  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.286   2.450   1.017  1.00  0.00           O  
HETATM    9  O2  UNL     1      -1.885   3.530  -0.908  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.285   0.731  -1.848  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.927   1.896  -2.579  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.264  -0.321  -1.938  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.672  -0.858  -0.667  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.984  -2.375  -0.641  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.221  -0.327   0.552  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.539  -0.331   1.661  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.811  -0.856   1.793  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.495  -1.285   0.532  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.951  -0.913   0.710  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.255  -1.406   2.154  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.926  -1.666  -0.134  1.00  0.00           C  
HETATM   22  C19 UNL     1       4.534  -0.933  -1.277  1.00  0.00           C  
HETATM   23  C20 UNL     1       5.162   0.301  -0.764  1.00  0.00           C  
HETATM   24  O4  UNL     1       6.185   0.702  -1.268  1.00  0.00           O  
HETATM   25  C21 UNL     1       4.542   1.018   0.339  1.00  0.00           C  
HETATM   26  C22 UNL     1       5.440   0.862   1.565  1.00  0.00           C  
HETATM   27  C23 UNL     1       4.555   2.493   0.000  1.00  0.00           C  
HETATM   28  C24 UNL     1       3.134   0.573   0.680  1.00  0.00           C  
HETATM   29  C25 UNL     1       2.071   1.322  -0.038  1.00  0.00           C  
HETATM   30  C26 UNL     1       1.263   0.590  -1.047  1.00  0.00           C  
HETATM   31  C27 UNL     1       0.847  -0.798  -0.720  1.00  0.00           C  
HETATM   32  C28 UNL     1       1.167  -1.701  -1.929  1.00  0.00           C  
HETATM   33  C29 UNL     1      -2.619   0.224   0.592  1.00  0.00           C  
HETATM   34  C30 UNL     1      -3.630  -0.898   0.529  1.00  0.00           C  
HETATM   35  H1  UNL     1      -6.367   0.179   2.210  1.00  0.00           H  
HETATM   36  H2  UNL     1      -5.171   1.441   1.862  1.00  0.00           H  
HETATM   37  H3  UNL     1      -4.668  -0.120   2.695  1.00  0.00           H  
HETATM   38  H4  UNL     1      -5.696  -2.155  -0.357  1.00  0.00           H  
HETATM   39  H5  UNL     1      -7.012  -1.064   0.151  1.00  0.00           H  
HETATM   40  H6  UNL     1      -6.108  -2.023   1.369  1.00  0.00           H  
HETATM   41  H7  UNL     1      -6.151   1.096  -0.502  1.00  0.00           H  
HETATM   42  H8  UNL     1      -5.154   0.014  -1.498  1.00  0.00           H  
HETATM   43  H9  UNL     1      -4.255   2.288  -1.543  1.00  0.00           H  
HETATM   44  H10 UNL     1      -4.370   2.414   0.258  1.00  0.00           H  
HETATM   45  H11 UNL     1      -2.634   4.212  -0.851  1.00  0.00           H  
HETATM   46  H12 UNL     1      -3.240   0.422  -2.381  1.00  0.00           H  
HETATM   47  H13 UNL     1      -1.128   1.694  -3.157  1.00  0.00           H  
HETATM   48  H14 UNL     1      -0.446   0.040  -2.626  1.00  0.00           H  
HETATM   49  H15 UNL     1      -1.693  -1.170  -2.546  1.00  0.00           H  
HETATM   50  H16 UNL     1      -1.592  -2.660   0.224  1.00  0.00           H  
HETATM   51  H17 UNL     1      -0.093  -2.995  -0.634  1.00  0.00           H  
HETATM   52  H18 UNL     1      -1.563  -2.672  -1.554  1.00  0.00           H  
HETATM   53  H19 UNL     1      -0.990   0.085   2.580  1.00  0.00           H  
HETATM   54  H20 UNL     1       1.386  -0.067   2.338  1.00  0.00           H  
HETATM   55  H21 UNL     1       0.733  -1.701   2.543  1.00  0.00           H  
HETATM   56  H22 UNL     1       1.477  -2.412   0.526  1.00  0.00           H  
HETATM   57  H23 UNL     1       3.237  -0.598   2.880  1.00  0.00           H  
HETATM   58  H24 UNL     1       2.657  -2.302   2.396  1.00  0.00           H  
HETATM   59  H25 UNL     1       4.321  -1.790   2.203  1.00  0.00           H  
HETATM   60  H26 UNL     1       3.576  -2.698  -0.363  1.00  0.00           H  
HETATM   61  H27 UNL     1       4.855  -1.910   0.494  1.00  0.00           H  
HETATM   62  H28 UNL     1       3.921  -0.672  -2.118  1.00  0.00           H  
HETATM   63  H29 UNL     1       5.358  -1.581  -1.669  1.00  0.00           H  
HETATM   64  H30 UNL     1       4.903   1.083   2.505  1.00  0.00           H  
HETATM   65  H31 UNL     1       5.954  -0.098   1.597  1.00  0.00           H  
HETATM   66  H32 UNL     1       6.259   1.637   1.484  1.00  0.00           H  
HETATM   67  H33 UNL     1       4.453   2.676  -1.103  1.00  0.00           H  
HETATM   68  H34 UNL     1       3.909   3.107   0.624  1.00  0.00           H  
HETATM   69  H35 UNL     1       5.608   2.850   0.214  1.00  0.00           H  
HETATM   70  H36 UNL     1       3.046   0.930   1.760  1.00  0.00           H  
HETATM   71  H37 UNL     1       2.554   2.188  -0.582  1.00  0.00           H  
HETATM   72  H38 UNL     1       1.349   1.852   0.653  1.00  0.00           H  
HETATM   73  H39 UNL     1       1.885   0.581  -1.995  1.00  0.00           H  
HETATM   74  H40 UNL     1       0.415   1.286  -1.305  1.00  0.00           H  
HETATM   75  H41 UNL     1       1.695  -1.120  -2.726  1.00  0.00           H  
HETATM   76  H42 UNL     1       1.630  -2.644  -1.656  1.00  0.00           H  
HETATM   77  H43 UNL     1       0.225  -2.025  -2.468  1.00  0.00           H  
HETATM   78  H44 UNL     1      -2.813   0.760   1.555  1.00  0.00           H  
HETATM   79  H45 UNL     1      -3.488  -1.527   1.416  1.00  0.00           H  
HETATM   80  H46 UNL     1      -3.563  -1.462  -0.429  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    4   34
CONECT    3   38   39   40
CONECT    4    5   41   42
CONECT    5    6   43   44
CONECT    6    7   10   33
CONECT    7    8    8    9
CONECT    9   45
CONECT   10   11   12   46
CONECT   11   47
CONECT   12   13   48   49
CONECT   13   14   15   31
CONECT   14   50   51   52
CONECT   15   16   16   33
CONECT   16   17   53
CONECT   17   18   54   55
CONECT   18   19   31   56
CONECT   19   20   21   28
CONECT   20   57   58   59
CONECT   21   22   60   61
CONECT   22   23   62   63
CONECT   23   24   24   25
CONECT   25   26   27   28
CONECT   26   64   65   66
CONECT   27   67   68   69
CONECT   28   29   70
CONECT   29   30   71   72
CONECT   30   31   73   74
CONECT   31   32
CONECT   32   75   76   77
CONECT   33   34   78
CONECT   34   79   80
END

HMDB0040618
     RDKit          3D
16-Hydroxy-3-oxo-12-oleanen-28-oic acid
 80 84  0  0  0  0  0  0  0  0999 V2000
   -5.3122    0.3567    1.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0079   -0.3085    0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0010   -1.4388    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1597    0.6345   -0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1438    1.7245   -0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7010    1.2126   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9111    2.4256   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2861    2.4500    1.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855    3.5301   -0.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853    0.7309   -1.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266    1.8957   -2.5791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2637   -0.3208   -1.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717   -0.8584   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840   -2.3753   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207   -0.3275    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5391   -0.3314    1.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8109   -0.8563    1.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951   -1.2848    0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515   -0.9130    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2550   -1.4058    2.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -1.6661   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5344   -0.9325   -1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1617    0.3011   -0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1852    0.7020   -1.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5422    1.0179    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4405    0.8619    1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5552    2.4935    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    0.5734    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0710    1.3222   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627    0.5900   -1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -0.7980   -0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1673   -1.7011   -1.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6188    0.2235    0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6300   -0.8983    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3666    0.1790    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1709    1.4408    1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6675   -0.1198    2.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6957   -2.1546   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0117   -1.0637    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1084   -2.0226    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1515    1.0964   -0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1541    0.0143   -1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2550    2.2877   -1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3697    2.4140    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6336    4.2125   -0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404    0.4220   -2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279    1.6940   -3.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464    0.0404   -2.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933   -1.1699   -2.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922   -2.6598    0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929   -2.9950   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634   -2.6718   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9900    0.0848    2.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859   -0.0672    2.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7327   -1.7011    2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769   -2.4125    0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368   -0.5980    2.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567   -2.3018    2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3214   -1.7896    2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758   -2.6982   -0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8548   -1.9101    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9209   -0.6720   -2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3579   -1.5809   -1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9028    1.0834    2.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544   -0.0982    1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    1.6371    1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531    2.6764   -1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9087    3.1066    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077    2.8500    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    0.9302    1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540    2.1884   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    1.8519    0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    0.5806   -1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4149    1.2856   -1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947   -1.1203   -2.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303   -2.6441   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246   -2.0252   -2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8131    0.7603    1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4884   -1.5275    1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5628   -1.4620   -0.4289 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  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 15 33  1  0
 33 34  1  0
 34  2  1  0
 33  6  1  0
 31 13  1  0
 31 18  1  0
 28 19  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 26 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 32 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 34 79  1  0
 34 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
16-Hydroxy-3-oxo-12-oleanen-28-Oate	Generator
5-Hydroxy-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	HMDB

Chemical Formula

C₃₀H₄₆O₄

Average Molecular Weight

470.6838

Monoisotopic Molecular Weight

470.33960996

IUPAC Name

5-hydroxy-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

5-hydroxy-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

77625-71-9

SMILES

CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2C1)C(O)=O

InChI Identifier

InChI=1S/C30H46O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-21,23,32H,9-17H2,1-7H3,(H,33,34)

InChI Key

NMCMUIZIKSPDCX-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
Beta-hydroxy acid
Hydroxy acid
Cyclic alcohol
Ketone
Secondary alcohol
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Organic oxygen compound
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: HMDB0040618)

Source

Endogenous

Endogenous (HMDB: HMDB0040618)

Plant

Plant (HMDB: HMDB0040618)

Animal

Animal (HMDB: HMDB0040618)

Exogenous

Food

Food (HMDB: HMDB0040618)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0040618)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040618)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040618)

Lipid metabolism pathway (HMDB: HMDB0040618)

Cellular process

Cell signaling (HMDB: HMDB0040618)

Biochemical process

Lipid transport (HMDB: HMDB0040618)

Role

Biological role

Energy source (HMDB: HMDB0040618)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040618)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	212 - 214 °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	0.0019 g/L	ALOGPS
logP	5.88	ALOGPS
logP	5.93	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.61	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	134.32 m³·mol⁻¹	ChemAxon
Polarizability	55.18 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]+	209.413	31661259
DarkChem	[M-H]-	202.597	31661259
DeepCCS	[M-2H]-	248.746	30932474
DeepCCS	[M+Na]+	224.228	30932474
AllCCS	[M+H]+	216.3	32859911
AllCCS	[M+H-H2O]+	214.7	32859911
AllCCS	[M+NH4]+	217.8	32859911
AllCCS	[M+Na]+	218.3	32859911
AllCCS	[M-H]-	215.5	32859911
AllCCS	[M+Na-2H]-	217.4	32859911
AllCCS	[M+HCOO]-	219.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.8 minutes	32390414
Predicted by Siyang on May 30, 2022	21.3483 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.57 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3384.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	424.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	264.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	189.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	637.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	903.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1037.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	91.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1662.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	651.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1983.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	634.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	569.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	222.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	493.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
16-Hydroxy-3-oxo-12-oleanen-28-oic acid	CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2C1)C(O)=O	3107.8	Standard polar	33892256
16-Hydroxy-3-oxo-12-oleanen-28-oic acid	CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2C1)C(O)=O	3589.9	Standard non polar	33892256
16-Hydroxy-3-oxo-12-oleanen-28-oic acid	CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2C1)C(O)=O	3913.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
16-Hydroxy-3-oxo-12-oleanen-28-oic acid,1TMS,isomer #1	CC1(C)CCC2(C(=O)O)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1	3902.8	Semi standard non polar	33892256
16-Hydroxy-3-oxo-12-oleanen-28-oic acid,1TMS,isomer #2	CC1(C)CCC2(C(=O)O[Si](C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1	3786.5	Semi standard non polar	33892256
16-Hydroxy-3-oxo-12-oleanen-28-oic acid,1TMS,isomer #3	CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	3887.6	Semi standard non polar	33892256
16-Hydroxy-3-oxo-12-oleanen-28-oic acid,2TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1	3744.1	Semi standard non polar	33892256
16-Hydroxy-3-oxo-12-oleanen-28-oic acid,2TMS,isomer #2	CC1(C)CCC2(C(=O)O)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	3802.5	Semi standard non polar	33892256
16-Hydroxy-3-oxo-12-oleanen-28-oic acid,2TMS,isomer #3	CC1(C)CCC2(C(=O)O[Si](C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	3733.6	Semi standard non polar	33892256
16-Hydroxy-3-oxo-12-oleanen-28-oic acid,3TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	3689.0	Semi standard non polar	33892256
16-Hydroxy-3-oxo-12-oleanen-28-oic acid,3TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	3523.3	Standard non polar	33892256
16-Hydroxy-3-oxo-12-oleanen-28-oic acid,1TBDMS,isomer #1	CC1(C)CCC2(C(=O)O)C(O[Si](C)(C)C(C)(C)C)CC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1	4118.2	Semi standard non polar	33892256
16-Hydroxy-3-oxo-12-oleanen-28-oic acid,1TBDMS,isomer #2	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1	4029.6	Semi standard non polar	33892256
16-Hydroxy-3-oxo-12-oleanen-28-oic acid,1TBDMS,isomer #3	CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	4095.6	Semi standard non polar	33892256
16-Hydroxy-3-oxo-12-oleanen-28-oic acid,2TBDMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1	4207.8	Semi standard non polar	33892256
16-Hydroxy-3-oxo-12-oleanen-28-oic acid,2TBDMS,isomer #2	CC1(C)CCC2(C(=O)O)C(O[Si](C)(C)C(C)(C)C)CC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	4225.1	Semi standard non polar	33892256
16-Hydroxy-3-oxo-12-oleanen-28-oic acid,2TBDMS,isomer #3	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	4186.8	Semi standard non polar	33892256
16-Hydroxy-3-oxo-12-oleanen-28-oic acid,3TBDMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	4333.0	Semi standard non polar	33892256
16-Hydroxy-3-oxo-12-oleanen-28-oic acid,3TBDMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	4063.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 16-Hydroxy-3-oxo-12-oleanen-28-oic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-06di-1037900000-f883b0ff239238f5a912	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16-Hydroxy-3-oxo-12-oleanen-28-oic acid GC-MS (2 TMS) - 70eV, Positive	splash10-0f6t-1011192000-0bf5e2364ed2074112cf	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16-Hydroxy-3-oxo-12-oleanen-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 - 16-Hydroxy-3-oxo-12-oleanen-28-oic acid 10V, Positive-QTOF	splash10-0uk9-0000900000-0a9951e1b1d32f8ddd42	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-Hydroxy-3-oxo-12-oleanen-28-oic acid 20V, Positive-QTOF	splash10-0kbr-1001900000-fdb5eb65cf4a1757ab9a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-Hydroxy-3-oxo-12-oleanen-28-oic acid 40V, Positive-QTOF	splash10-054k-5129600000-53a16cc7101665e2af48	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-Hydroxy-3-oxo-12-oleanen-28-oic acid 10V, Negative-QTOF	splash10-016r-0000900000-bf0878674bc97f7ca69e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-Hydroxy-3-oxo-12-oleanen-28-oic acid 20V, Negative-QTOF	splash10-056r-0000900000-a23da825823425cb190e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-Hydroxy-3-oxo-12-oleanen-28-oic acid 40V, Negative-QTOF	splash10-0a4i-2001900000-5d20348eb45795700b75	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-Hydroxy-3-oxo-12-oleanen-28-oic acid 10V, Negative-QTOF	splash10-014i-0000900000-d60788820b8857f5a5d5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-Hydroxy-3-oxo-12-oleanen-28-oic acid 20V, Negative-QTOF	splash10-0690-0000900000-494a8bb5a21f49ccc0d1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-Hydroxy-3-oxo-12-oleanen-28-oic acid 40V, Negative-QTOF	splash10-0a4i-0000900000-d95e1379a5175bedde05	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-Hydroxy-3-oxo-12-oleanen-28-oic acid 10V, Positive-QTOF	splash10-00di-0000900000-1337051d501eea9eb344	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-Hydroxy-3-oxo-12-oleanen-28-oic acid 20V, Positive-QTOF	splash10-0udi-0409200000-372a12913b36ddb123cf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-Hydroxy-3-oxo-12-oleanen-28-oic acid 40V, Positive-QTOF	splash10-052r-2922100000-6fe446bf01905f2058ad	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020409

KNApSAcK ID

Not Available

Chemspider ID

35014974

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752867

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

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 16-Hydroxy-3-oxo-12-oleanen-28-oic acid (HMDB0040618)

MOL for HMDB0040618 (16-Hydroxy-3-oxo-12-oleanen-28-oic acid)

3D MOL for HMDB0040618 (16-Hydroxy-3-oxo-12-oleanen-28-oic acid)

3D SDF for HMDB0040618 (16-Hydroxy-3-oxo-12-oleanen-28-oic acid)

3D-SDF for HMDB0040618 (16-Hydroxy-3-oxo-12-oleanen-28-oic acid)

PDB for HMDB0040618 (16-Hydroxy-3-oxo-12-oleanen-28-oic acid)

3D PDB for HMDB0040618 (16-Hydroxy-3-oxo-12-oleanen-28-oic acid)

SMILES for HMDB0040618 (16-Hydroxy-3-oxo-12-oleanen-28-oic acid)

INCHI for HMDB0040618 (16-Hydroxy-3-oxo-12-oleanen-28-oic acid)

Structure for HMDB0040618 (16-Hydroxy-3-oxo-12-oleanen-28-oic acid)

3D Structure for HMDB0040618 (16-Hydroxy-3-oxo-12-oleanen-28-oic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra