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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:56:19 UTC

Update Date

2021-09-26 23:11:11 UTC

HMDB ID

HMDB0255931

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Oleanane

Description

2,2,4a,6a,6b,9,9,12a-octamethyl-docosahydropicene belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 2,2,4a,6a,6b,9,9,12a-octamethyl-docosahydropicene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Oleanane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Oleanane is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004171516032D          

 30 34  0  0  0  0            999 V2000
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    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0  0  0  0
 12 29  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  1  0  0  0  0
  2 30  1  0  0  0  0
M  END

HMDB0255931
     RDKit          3D
Oleanane
 82 86  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1533004171516032D          

 30 34  0  0  0  0            999 V2000
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 26 27  1  0  0  0  0
 10 27  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
 12 29  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  1  0  0  0  0
  2 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255931

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(C)CCC3(C)C(CCC4C5(C)CCCC(C)(C)C5CCC34C)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H52/c1-25(2)16-17-27(5)18-19-29(7)21(22(27)20-25)10-11-24-28(6)14-9-13-26(3,4)23(28)12-15-30(24,29)8/h21-24H,9-20H2,1-8H3

> <INCHI_KEY>
VCNKUCWWHVTTBY-UHFFFAOYSA-N

> <FORMULA>
C30H52

> <MOLECULAR_WEIGHT>
412.746

> <EXACT_MASS>
412.406901674

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
53.85544508112895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,4a,6a,6b,9,9,12a-octamethyl-docosahydropicene

> <ALOGPS_LOGP>
7.24

> <JCHEM_LOGP>
9.039531382666665

> <ALOGPS_LOGS>
-7.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
129.5418

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oleanane

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0255931
     RDKit          3D
Oleanane
 82 86  0  0  0  0  0  0  0  0999 V2000
   -4.7044    0.4820    1.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9463    0.3958    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2062    1.2409    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2564   -0.9847   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0489   -1.8388   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233   -1.1198   -1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678   -0.8683   -2.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8662   -1.9984   -1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292   -1.4978   -1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5618   -0.8173    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074   -1.9416    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484    0.2778    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731    1.6764    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3472    1.9911    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346    0.8075   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6963    1.1672   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741    2.3154   -1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227    1.7271    1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729    0.8549    1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1029   -0.0642    1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9095   -0.0248   -0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4611   -1.3306   -1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    1.0630   -1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323    0.0213   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398   -1.3214   -0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564   -1.4199    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374   -0.3685    0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459    0.0081    2.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395    0.2193   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8192    1.0663   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6536    0.7055    2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3011   -0.4430    2.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0494    1.3798    1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7015    0.8219   -0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8982    1.1655    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9166    2.2755   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8518   -1.4768    0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9684   -1.0024   -1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3866   -2.7217   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058   -2.2348    0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1016   -3.0294   -1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757   -2.2126   -2.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0951   -0.9296   -1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073   -2.4288   -1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -1.5866    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170   -2.8437    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737   -2.2902    1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574    0.0940    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801    2.1751    1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482    2.3400   -0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    2.6931   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876    2.6031    1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127    0.5622   -1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.4492   -1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461    2.0949   -2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    3.2888   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    2.1111    1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031    2.6775    0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9663    1.5156    2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102    0.3022    2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9171   -1.1306    1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2090    0.0707    1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618   -1.7286   -1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6571   -2.0783   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -1.1852   -1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7977    0.6990   -1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7222    2.0191   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5389    1.0934   -2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156    0.1537   -1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299   -2.0918   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622   -1.7731   -1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558   -2.4758    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638   -1.4595    1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206    1.0755    2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4566   -0.4577    2.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883   -0.4340    2.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473    0.7441   -1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5436    1.9539    0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2270    1.5484   -1.3342 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 12 29  1  0
 29 30  1  0
 30  2  1  0
 29  6  1  0
 27 10  1  0
 27 15  1  0
 24 16  1  0
  1 31  1  0
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  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 11 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 17 57  1  0
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 30 81  1  0
 30 82  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -0.883  -6.610   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.831  -5.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.885 -11.335   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   30                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   29                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   27                                             
CONECT   11   10                                                            
CONECT   12   10   13   29                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   27                                                  
CONECT   16   15   17   18   24                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   16   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   10   15   28                                             
CONECT   28   27                                                            
CONECT   29   12    6   30                                                  
CONECT   30   29    2                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

COMPND    HMDB0255931
HETATM    1  C1  UNL     1      -4.704   0.482   1.792  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.946   0.396   0.281  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.206   1.241   0.036  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.256  -0.985  -0.163  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.049  -1.839  -0.381  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.023  -1.120  -1.220  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.768  -0.868  -2.555  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.866  -1.998  -1.555  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.529  -1.498  -1.117  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.562  -0.817   0.231  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.907  -1.942   1.228  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.548   0.278   0.322  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.073   1.676   0.378  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.347   1.991   0.174  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.235   0.808  -0.106  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.696   1.167  -0.168  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.674   2.315  -1.213  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.323   1.727   1.038  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.273   0.855   1.796  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.103  -0.064   1.008  1.00  0.00           C  
HETATM   21  C21 UNL     1       4.910  -0.025  -0.466  1.00  0.00           C  
HETATM   22  C22 UNL     1       5.461  -1.331  -1.035  1.00  0.00           C  
HETATM   23  C23 UNL     1       5.725   1.063  -1.109  1.00  0.00           C  
HETATM   24  C24 UNL     1       3.432   0.021  -0.795  1.00  0.00           C  
HETATM   25  C25 UNL     1       2.840  -1.321  -0.538  1.00  0.00           C  
HETATM   26  C26 UNL     1       1.856  -1.420   0.585  1.00  0.00           C  
HETATM   27  C27 UNL     1       0.837  -0.368   0.677  1.00  0.00           C  
HETATM   28  C28 UNL     1       0.646   0.008   2.153  1.00  0.00           C  
HETATM   29  C29 UNL     1      -2.640   0.219  -0.757  1.00  0.00           C  
HETATM   30  C30 UNL     1      -3.819   1.066  -0.396  1.00  0.00           C  
HETATM   31  H1  UNL     1      -5.654   0.705   2.333  1.00  0.00           H  
HETATM   32  H2  UNL     1      -4.301  -0.443   2.203  1.00  0.00           H  
HETATM   33  H3  UNL     1      -4.049   1.380   1.995  1.00  0.00           H  
HETATM   34  H4  UNL     1      -6.702   0.822  -0.878  1.00  0.00           H  
HETATM   35  H5  UNL     1      -6.898   1.165   0.874  1.00  0.00           H  
HETATM   36  H6  UNL     1      -5.917   2.276  -0.237  1.00  0.00           H  
HETATM   37  H7  UNL     1      -5.852  -1.477   0.663  1.00  0.00           H  
HETATM   38  H8  UNL     1      -5.968  -1.002  -1.040  1.00  0.00           H  
HETATM   39  H9  UNL     1      -4.387  -2.722  -1.000  1.00  0.00           H  
HETATM   40  H10 UNL     1      -3.706  -2.235   0.562  1.00  0.00           H  
HETATM   41  H11 UNL     1      -3.946  -1.816  -3.085  1.00  0.00           H  
HETATM   42  H12 UNL     1      -4.648  -0.247  -2.399  1.00  0.00           H  
HETATM   43  H13 UNL     1      -3.043  -0.253  -3.149  1.00  0.00           H  
HETATM   44  H14 UNL     1      -2.102  -3.029  -1.152  1.00  0.00           H  
HETATM   45  H15 UNL     1      -1.776  -2.213  -2.666  1.00  0.00           H  
HETATM   46  H16 UNL     1      -0.095  -0.930  -1.930  1.00  0.00           H  
HETATM   47  H17 UNL     1       0.107  -2.429  -1.017  1.00  0.00           H  
HETATM   48  H18 UNL     1      -1.787  -1.587   1.845  1.00  0.00           H  
HETATM   49  H19 UNL     1      -1.317  -2.844   0.709  1.00  0.00           H  
HETATM   50  H20 UNL     1      -0.074  -2.290   1.820  1.00  0.00           H  
HETATM   51  H21 UNL     1      -2.157   0.094   1.265  1.00  0.00           H  
HETATM   52  H22 UNL     1      -1.380   2.175   1.357  1.00  0.00           H  
HETATM   53  H23 UNL     1      -1.648   2.340  -0.350  1.00  0.00           H  
HETATM   54  H24 UNL     1       0.520   2.693  -0.704  1.00  0.00           H  
HETATM   55  H25 UNL     1       0.788   2.603   1.019  1.00  0.00           H  
HETATM   56  H26 UNL     1       1.013   0.562  -1.195  1.00  0.00           H  
HETATM   57  H27 UNL     1       3.639   2.449  -1.693  1.00  0.00           H  
HETATM   58  H28 UNL     1       1.946   2.095  -2.021  1.00  0.00           H  
HETATM   59  H29 UNL     1       2.460   3.289  -0.689  1.00  0.00           H  
HETATM   60  H30 UNL     1       2.597   2.111   1.815  1.00  0.00           H  
HETATM   61  H31 UNL     1       3.903   2.678   0.809  1.00  0.00           H  
HETATM   62  H32 UNL     1       4.966   1.516   2.398  1.00  0.00           H  
HETATM   63  H33 UNL     1       3.710   0.302   2.585  1.00  0.00           H  
HETATM   64  H34 UNL     1       4.917  -1.131   1.334  1.00  0.00           H  
HETATM   65  H35 UNL     1       6.209   0.071   1.197  1.00  0.00           H  
HETATM   66  H36 UNL     1       4.862  -1.729  -1.855  1.00  0.00           H  
HETATM   67  H37 UNL     1       5.657  -2.078  -0.211  1.00  0.00           H  
HETATM   68  H38 UNL     1       6.495  -1.185  -1.473  1.00  0.00           H  
HETATM   69  H39 UNL     1       6.798   0.699  -1.039  1.00  0.00           H  
HETATM   70  H40 UNL     1       5.722   2.019  -0.600  1.00  0.00           H  
HETATM   71  H41 UNL     1       5.539   1.093  -2.203  1.00  0.00           H  
HETATM   72  H42 UNL     1       3.416   0.154  -1.922  1.00  0.00           H  
HETATM   73  H43 UNL     1       3.630  -2.092  -0.281  1.00  0.00           H  
HETATM   74  H44 UNL     1       2.362  -1.773  -1.459  1.00  0.00           H  
HETATM   75  H45 UNL     1       1.456  -2.476   0.510  1.00  0.00           H  
HETATM   76  H46 UNL     1       2.464  -1.459   1.538  1.00  0.00           H  
HETATM   77  H47 UNL     1       0.521   1.075   2.320  1.00  0.00           H  
HETATM   78  H48 UNL     1       1.457  -0.458   2.771  1.00  0.00           H  
HETATM   79  H49 UNL     1      -0.288  -0.434   2.585  1.00  0.00           H  
HETATM   80  H50 UNL     1      -2.147   0.744  -1.635  1.00  0.00           H  
HETATM   81  H51 UNL     1      -3.544   1.954   0.247  1.00  0.00           H  
HETATM   82  H52 UNL     1      -4.227   1.548  -1.334  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4   30
CONECT    3   34   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7    8   29
CONECT    7   41   42   43
CONECT    8    9   44   45
CONECT    9   10   46   47
CONECT   10   11   12   27
CONECT   11   48   49   50
CONECT   12   13   29   51
CONECT   13   14   52   53
CONECT   14   15   54   55
CONECT   15   16   27   56
CONECT   16   17   18   24
CONECT   17   57   58   59
CONECT   18   19   60   61
CONECT   19   20   62   63
CONECT   20   21   64   65
CONECT   21   22   23   24
CONECT   22   66   67   68
CONECT   23   69   70   71
CONECT   24   25   72
CONECT   25   26   73   74
CONECT   26   27   75   76
CONECT   27   28
CONECT   28   77   78   79
CONECT   29   30   80
CONECT   30   81   82
END

HMDB0255931
     RDKit          3D
Oleanane
 82 86  0  0  0  0  0  0  0  0999 V2000
   -4.7044    0.4820    1.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9463    0.3958    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2062    1.2409    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2564   -0.9847   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0489   -1.8388   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233   -1.1198   -1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678   -0.8683   -2.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8662   -1.9984   -1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292   -1.4978   -1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5618   -0.8173    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074   -1.9416    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484    0.2778    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731    1.6764    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3472    1.9911    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346    0.8075   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6963    1.1672   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741    2.3154   -1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227    1.7271    1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729    0.8549    1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1029   -0.0642    1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9095   -0.0248   -0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4611   -1.3306   -1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    1.0630   -1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323    0.0213   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398   -1.3214   -0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564   -1.4199    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374   -0.3685    0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459    0.0081    2.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395    0.2193   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8192    1.0663   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6536    0.7055    2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3011   -0.4430    2.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0494    1.3798    1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7015    0.8219   -0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8982    1.1655    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9166    2.2755   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8518   -1.4768    0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9684   -1.0024   -1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3866   -2.7217   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058   -2.2348    0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9458   -1.8162   -3.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6482   -0.2470   -2.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0429   -0.2535   -3.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1016   -3.0294   -1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757   -2.2126   -2.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0951   -0.9296   -1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073   -2.4288   -1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -1.5866    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170   -2.8437    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737   -2.2902    1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574    0.0940    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801    2.1751    1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482    2.3400   -0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    2.6931   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876    2.6031    1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127    0.5622   -1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.4492   -1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461    2.0949   -2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    3.2888   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    2.1111    1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031    2.6775    0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9663    1.5156    2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102    0.3022    2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9171   -1.1306    1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2090    0.0707    1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618   -1.7286   -1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6571   -2.0783   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -1.1852   -1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7977    0.6990   -1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7222    2.0191   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5389    1.0934   -2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156    0.1537   -1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299   -2.0918   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622   -1.7731   -1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558   -2.4758    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638   -1.4595    1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206    1.0755    2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4566   -0.4577    2.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883   -0.4340    2.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473    0.7441   -1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5436    1.9539    0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2270    1.5484   -1.3342 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 12 29  1  0
 29 30  1  0
 30  2  1  0
 29  6  1  0
 27 10  1  0
 27 15  1  0
 24 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 11 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 22 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 28 77  1  0
 28 78  1  0
 28 79  1  0
 29 80  1  0
 30 81  1  0
 30 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₅₂

Average Molecular Weight

412.746

Monoisotopic Molecular Weight

412.406901674

IUPAC Name

2,2,4a,6a,6b,9,9,12a-octamethyl-docosahydropicene

Traditional Name

oleanane

CAS Registry Number

Not Available

SMILES

CC1(C)CCC2(C)CCC3(C)C(CCC4C5(C)CCCC(C)(C)C5CCC34C)C2C1

InChI Identifier

InChI=1S/C30H52/c1-25(2)16-17-27(5)18-19-29(7)21(22(27)20-25)10-11-24-28(6)14-9-13-26(3,4)23(28)12-15-30(24,29)8/h21-24H,9-20H2,1-8H3

InChI Key

VCNKUCWWHVTTBY-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
Polycyclic hydrocarbon
Saturated hydrocarbon
Hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	7.24	ALOGPS
logP	9.04	ChemAxon
logS	-7.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	129.54 m³·mol⁻¹	ChemAxon
Polarizability	53.86 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	246.986	30932474
DeepCCS	[M+Na]+	222.232	30932474
AllCCS	[M+H]+	217.5	32859911
AllCCS	[M+H-H2O]+	215.7	32859911
AllCCS	[M+NH4]+	219.2	32859911
AllCCS	[M+Na]+	219.6	32859911
AllCCS	[M-H]-	212.7	32859911
AllCCS	[M+Na-2H]-	214.3	32859911
AllCCS	[M+HCOO]-	216.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oleanane	CC1(C)CCC2(C)CCC3(C)C(CCC4C5(C)CCCC(C)(C)C5CCC34C)C2C1	2853.8	Standard polar	33892256
Oleanane	CC1(C)CCC2(C)CCC3(C)C(CCC4C5(C)CCCC(C)(C)C5CCC34C)C2C1	3270.0	Standard non polar	33892256
Oleanane	CC1(C)CCC2(C)CCC3(C)C(CCC4C5(C)CCCC(C)(C)C5CCC34C)C2C1	3159.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Oleanane GC-MS (Non-derivatized) - 70eV, Positive	splash10-000t-0329000000-e2b7369e94be8b3825f6	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleanane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

95641006

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12306151

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Oleanane (HMDB0255931)

MOL for HMDB0255931 (Oleanane)

3D MOL for HMDB0255931 (Oleanane)

3D SDF for HMDB0255931 (Oleanane)

3D-SDF for HMDB0255931 (Oleanane)

PDB for HMDB0255931 (Oleanane)

3D PDB for HMDB0255931 (Oleanane)

SMILES for HMDB0255931 (Oleanane)

INCHI for HMDB0255931 (Oleanane)

Structure for HMDB0255931 (Oleanane)

3D Structure for HMDB0255931 (Oleanane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra