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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:55:15 UTC

Update Date

2022-03-07 02:54:40 UTC

HMDB ID

HMDB0035878

Secondary Accession Numbers

HMDB35878

Metabolite Identification

Common Name

8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid

Description

8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a small amount of articles have been published on 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid.

Structure

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

HMDB0035878
     RDKit          3D
8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid
 54 56  0  0  0  0  0  0  0  0999 V2000
    5.1167    0.0358    1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5335   -0.3645   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    0.4105   -1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -0.1981   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771   -1.2603   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -1.1106   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854   -2.3206    0.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886   -0.7705   -1.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -0.0866   -1.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -0.4706   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380    0.0295   -0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1270   -0.5242    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689   -0.4765   -1.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9016    0.2978   -2.9279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6162   -1.8390   -2.2610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117    1.5141   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327    2.1847    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359    1.3286    1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226    0.0091    0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473   -1.0328    1.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946   -0.0690    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692    1.2478    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    1.0987    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569    2.1044   -0.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3507    1.1027    1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0232   -0.5558    1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3718   -0.1819    2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854   -1.4303   -0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959    1.4064   -0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141    0.5298   -2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393   -0.0963   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6884   -2.2526   -0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561   -2.9526   -0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3303   -1.7446   -2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946    0.9996   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -0.4198   -2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252   -1.5981   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733   -0.2034    1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942   -1.6191    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1316   -0.1250    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3912   -2.3460   -1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7110    1.7841   -1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584    2.8509    0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6489    2.9468   -0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707    1.2381    2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469    1.9196    1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696   -1.5479    2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541   -0.5357    2.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1956   -1.8090    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912   -0.4863    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333    1.9798    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704    1.7085    1.6465 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  2  0
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  6  7  1  0
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  8  9  1  0
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 23  4  1  0
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  5 32  1  0
  7 33  1  0
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 20 50  1  0
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 22 53  1  0
 22 54  1  0
M  END


  Mrv0541 05061308452D          

 24 26  0  0  0  0            999 V2000
   -1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3772   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0092   -0.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205   -1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
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 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 16 10  1  0  0  0  0
 18  3  1  0  0  0  0
 18  7  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19  4  1  0  0  0  0
 19  8  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20  9  1  0  0  0  0
 20 11  1  0  0  0  0
 20 16  1  0  0  0  0
 21 14  2  0  0  0  0
 22 17  2  0  0  0  0
 23 17  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035878

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=CC2(O)CCC3C(C)(CCCC3(C)C(O)=O)C2CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-12(2)13-11-20(24)9-6-15-18(3,16(20)10-14(13)21)7-5-8-19(15,4)17(22)23/h11-12,15-16,24H,5-10H2,1-4H3,(H,22,23)

> <INCHI_KEY>
BDGVLOCEQIJJDJ-UHFFFAOYSA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.4498

> <EXACT_MASS>
334.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.631557284694566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8a-hydroxy-1,4a-dimethyl-6-oxo-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.609515145333332

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.081375312994254

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.307199507464906

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2005794949289994

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
92.50849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8a-hydroxy-7-isopropyl-1,4a-dimethyl-6-oxo-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035878
     RDKit          3D
8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid
 54 56  0  0  0  0  0  0  0  0999 V2000
    5.1167    0.0358    1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5335   -0.3645   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    0.4105   -1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -0.1981   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771   -1.2603   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -1.1106   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854   -2.3206    0.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886   -0.7705   -1.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -0.0866   -1.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -0.4706   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380    0.0295   -0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1270   -0.5242    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689   -0.4765   -1.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9016    0.2978   -2.9279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6162   -1.8390   -2.2610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117    1.5141   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327    2.1847    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359    1.3286    1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226    0.0091    0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473   -1.0328    1.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946   -0.0690    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692    1.2478    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0569    2.1044   -0.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3507    1.1027    1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5333    1.9798    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704    1.7085    1.6465 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
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  9 10  1  0
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 18 19  1  0
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 21  6  1  0
 19 10  1  0
  1 25  1  0
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  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  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      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.516   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.456  -2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.746   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.171  -1.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.351  -0.100   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.438  -2.607   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334  -1.897   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5    7    8                                                       
CONECT    6    9   15                                                       
CONECT    7    5   18                                                       
CONECT    8    5   19                                                       
CONECT    9    6   20                                                       
CONECT   10   14   16                                                       
CONECT   11   13   20                                                       
CONECT   12    1    2   13                                                  
CONECT   13   11   12   14                                                  
CONECT   14   10   13   21                                                  
CONECT   15    6   18   19                                                  
CONECT   16   10   18   20                                                  
CONECT   17   19   22   23                                                  
CONECT   18    3    7   15   16                                             
CONECT   19    4    8   15   17                                             
CONECT   20    9   11   16   24                                             
CONECT   21   14                                                            
CONECT   22   17                                                            
CONECT   23   17                                                            
CONECT   24   20                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0035878
HETATM    1  C1  UNL     1       5.117   0.036   1.212  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.533  -0.364  -0.126  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.166   0.411  -1.263  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.054  -0.198  -0.113  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.277  -1.260  -0.240  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.811  -1.111  -0.229  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.285  -2.321   0.223  1.00  0.00           O  
HETATM    8  C7  UNL     1       0.389  -0.771  -1.629  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.928  -0.087  -1.642  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.739  -0.471  -0.436  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.138   0.030  -0.646  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.127  -0.524   0.345  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.569  -0.477  -1.994  1.00  0.00           C  
HETATM   14  O2  UNL     1      -3.902   0.298  -2.928  1.00  0.00           O  
HETATM   15  O3  UNL     1      -3.616  -1.839  -2.261  1.00  0.00           O  
HETATM   16  C13 UNL     1      -3.112   1.514  -0.719  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.333   2.185   0.347  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.636   1.329   1.320  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.123   0.009   0.861  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.547  -1.033   1.911  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.395  -0.069   0.791  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.069   1.248   0.631  1.00  0.00           C  
HETATM   23  C20 UNL     1       2.419   1.099   0.034  1.00  0.00           C  
HETATM   24  O4  UNL     1       3.057   2.104  -0.366  1.00  0.00           O  
HETATM   25  H1  UNL     1       5.351   1.103   1.202  1.00  0.00           H  
HETATM   26  H2  UNL     1       6.023  -0.556   1.454  1.00  0.00           H  
HETATM   27  H3  UNL     1       4.372  -0.182   2.019  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.785  -1.430  -0.295  1.00  0.00           H  
HETATM   29  H5  UNL     1       5.496   1.406  -0.929  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.414   0.530  -2.075  1.00  0.00           H  
HETATM   31  H7  UNL     1       6.039  -0.096  -1.695  1.00  0.00           H  
HETATM   32  H8  UNL     1       2.688  -2.253  -0.355  1.00  0.00           H  
HETATM   33  H9  UNL     1       0.256  -2.953  -0.536  1.00  0.00           H  
HETATM   34  H10 UNL     1       1.181  -0.159  -2.120  1.00  0.00           H  
HETATM   35  H11 UNL     1       0.330  -1.745  -2.196  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.795   1.000  -1.729  1.00  0.00           H  
HETATM   37  H13 UNL     1      -1.482  -0.420  -2.543  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.825  -1.598  -0.442  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.973  -0.203   1.372  1.00  0.00           H  
HETATM   40  H16 UNL     1      -4.194  -1.619   0.198  1.00  0.00           H  
HETATM   41  H17 UNL     1      -5.132  -0.125   0.034  1.00  0.00           H  
HETATM   42  H18 UNL     1      -4.391  -2.346  -1.831  1.00  0.00           H  
HETATM   43  H19 UNL     1      -4.187   1.859  -0.769  1.00  0.00           H  
HETATM   44  H20 UNL     1      -2.711   1.784  -1.741  1.00  0.00           H  
HETATM   45  H21 UNL     1      -3.058   2.851   0.909  1.00  0.00           H  
HETATM   46  H22 UNL     1      -1.649   2.947  -0.136  1.00  0.00           H  
HETATM   47  H23 UNL     1      -2.271   1.238   2.254  1.00  0.00           H  
HETATM   48  H24 UNL     1      -0.747   1.920   1.696  1.00  0.00           H  
HETATM   49  H25 UNL     1      -0.670  -1.548   2.363  1.00  0.00           H  
HETATM   50  H26 UNL     1      -2.054  -0.536   2.786  1.00  0.00           H  
HETATM   51  H27 UNL     1      -2.196  -1.809   1.512  1.00  0.00           H  
HETATM   52  H28 UNL     1       0.791  -0.486   1.770  1.00  0.00           H  
HETATM   53  H29 UNL     1       0.533   1.980   0.007  1.00  0.00           H  
HETATM   54  H30 UNL     1       1.270   1.708   1.647  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    4   28
CONECT    3   29   30   31
CONECT    4    5    5   23
CONECT    5    6   32
CONECT    6    7    8   21
CONECT    7   33
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   19   38
CONECT   11   12   13   16
CONECT   12   39   40   41
CONECT   13   14   14   15
CONECT   15   42
CONECT   16   17   43   44
CONECT   17   18   45   46
CONECT   18   19   47   48
CONECT   19   20   21
CONECT   20   49   50   51
CONECT   21   22   52
CONECT   22   23   53   54
CONECT   23   24   24
END

HMDB0035878
     RDKit          3D
8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid
 54 56  0  0  0  0  0  0  0  0999 V2000
    5.1167    0.0358    1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5335   -0.3645   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    0.4105   -1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -0.1981   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771   -1.2603   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -1.1106   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854   -2.3206    0.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886   -0.7705   -1.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -0.0866   -1.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -0.4706   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380    0.0295   -0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1270   -0.5242    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689   -0.4765   -1.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9016    0.2978   -2.9279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6162   -1.8390   -2.2610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117    1.5141   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327    2.1847    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359    1.3286    1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226    0.0091    0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473   -1.0328    1.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946   -0.0690    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692    1.2478    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    1.0987    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569    2.1044   -0.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3507    1.1027    1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0232   -0.5558    1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3718   -0.1819    2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854   -1.4303   -0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959    1.4064   -0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141    0.5298   -2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393   -0.0963   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6884   -2.2526   -0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561   -2.9526   -0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814   -0.1593   -2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3303   -1.7446   -2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946    0.9996   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -0.4198   -2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252   -1.5981   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733   -0.2034    1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942   -1.6191    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1316   -0.1250    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3912   -2.3460   -1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1873    1.8589   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7110    1.7841   -1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584    2.8509    0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6489    2.9468   -0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707    1.2381    2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469    1.9196    1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696   -1.5479    2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541   -0.5357    2.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1956   -1.8090    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912   -0.4863    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333    1.9798    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704    1.7085    1.6465 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  2  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
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  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  4  1  0
 21  6  1  0
 19 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8a-8-Hydroxy-12-oxo-13-abieten-18-Oate	Generator
8a-8-Hydroxy-12-oxo-13-abieten-18-Oic acid	Generator
8alpha-8-Hydroxy-12-oxo-13-abieten-18-Oate	Generator
8Α-8-hydroxy-12-oxo-13-abieten-18-Oate	Generator
8Α-8-hydroxy-12-oxo-13-abieten-18-Oic acid	Generator
8a-Hydroxy-1,4a-dimethyl-6-oxo-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate	HMDB

Chemical Formula

C₂₀H₃₀O₄

Average Molecular Weight

334.4498

Monoisotopic Molecular Weight

334.214409448

IUPAC Name

8a-hydroxy-1,4a-dimethyl-6-oxo-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid

Traditional Name

8a-hydroxy-7-isopropyl-1,4a-dimethyl-6-oxo-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid

CAS Registry Number

130252-62-9

SMILES

CC(C)C1=CC2(O)CCC3C(C)(CCCC3(C)C(O)=O)C2CC1=O

InChI Identifier

InChI=1S/C20H30O4/c1-12(2)13-11-20(24)9-6-15-18(3,16(20)10-14(13)21)7-5-8-19(15,4)17(22)23/h11-12,15-16,24H,5-10H2,1-4H3,(H,22,23)

InChI Key

BDGVLOCEQIJJDJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Abietane diterpenoid
Diterpenoid
Hydrophenanthrene
Phenanthrene
Cyclohexenone
Cyclic alcohol
Tertiary alcohol
Cyclic ketone
Ketone
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0035878)
Cell membrane (HMDB: HMDB0035878)

Cellular substructure

Extracellular (HMDB: HMDB0035878)
Membrane (HMDB: HMDB0035878)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035878)

Source

Endogenous

Endogenous (HMDB: HMDB0035878)

Animal

Animal (HMDB: HMDB0035878)

Exogenous

Food

Food (HMDB: HMDB0035878)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035878)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035878)

Cellular process

Cell signaling (HMDB: HMDB0035878)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035878)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035878)

Nutrient

Nutrient (HMDB: HMDB0035878)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035878)

Emulsifier (HMDB: HMDB0035878)

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	97.1 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.042 g/L	ALOGPS
logP	3.13	ALOGPS
logP	3.61	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.31	ChemAxon
pKa (Strongest Basic)	-3.2	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	2	ChemAxon
Refractivity	92.51 m³·mol⁻¹	ChemAxon
Polarizability	37.63 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	179.897	31661259
DarkChem	[M-H]-	174.705	31661259
DeepCCS	[M+H]+	181.628	30932474
DeepCCS	[M-H]-	179.27	30932474
DeepCCS	[M-2H]-	212.552	30932474
DeepCCS	[M+Na]+	187.778	30932474
AllCCS	[M+H]+	181.1	32859911
AllCCS	[M+H-H2O]+	178.3	32859911
AllCCS	[M+NH4]+	183.8	32859911
AllCCS	[M+Na]+	184.5	32859911
AllCCS	[M-H]-	187.4	32859911
AllCCS	[M+Na-2H]-	187.9	32859911
AllCCS	[M+HCOO]-	188.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid	CC(C)C1=CC2(O)CCC3C(C)(CCCC3(C)C(O)=O)C2CC1=O	3604.6	Standard polar	33892256
8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid	CC(C)C1=CC2(O)CCC3C(C)(CCCC3(C)C(O)=O)C2CC1=O	2485.0	Standard non polar	33892256
8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid	CC(C)C1=CC2(O)CCC3C(C)(CCCC3(C)C(O)=O)C2CC1=O	2670.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid,1TMS,isomer #1	CC(C)C1=CC2(O[Si](C)(C)C)CCC3C(C)(C(=O)O)CCCC3(C)C2CC1=O	2750.4	Semi standard non polar	33892256
8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid,1TMS,isomer #2	CC(C)C1=CC2(O)CCC3C(C)(C(=O)O[Si](C)(C)C)CCCC3(C)C2CC1=O	2704.9	Semi standard non polar	33892256
8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid,1TMS,isomer #3	CC(C)C1=CC2(O)CCC3C(C)(C(=O)O)CCCC3(C)C2C=C1O[Si](C)(C)C	2809.2	Semi standard non polar	33892256
8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid,2TMS,isomer #1	CC(C)C1=CC2(O[Si](C)(C)C)CCC3C(C)(C(=O)O[Si](C)(C)C)CCCC3(C)C2CC1=O	2668.8	Semi standard non polar	33892256
8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid,2TMS,isomer #2	CC(C)C1=CC2(O[Si](C)(C)C)CCC3C(C)(C(=O)O)CCCC3(C)C2C=C1O[Si](C)(C)C	2747.0	Semi standard non polar	33892256
8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid,2TMS,isomer #3	CC(C)C1=CC2(O)CCC3C(C)(C(=O)O[Si](C)(C)C)CCCC3(C)C2C=C1O[Si](C)(C)C	2676.8	Semi standard non polar	33892256
8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid,3TMS,isomer #1	CC(C)C1=CC2(O[Si](C)(C)C)CCC3C(C)(C(=O)O[Si](C)(C)C)CCCC3(C)C2C=C1O[Si](C)(C)C	2663.7	Semi standard non polar	33892256
8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid,3TMS,isomer #1	CC(C)C1=CC2(O[Si](C)(C)C)CCC3C(C)(C(=O)O[Si](C)(C)C)CCCC3(C)C2C=C1O[Si](C)(C)C	2693.4	Standard non polar	33892256
8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid,1TBDMS,isomer #1	CC(C)C1=CC2(O[Si](C)(C)C(C)(C)C)CCC3C(C)(C(=O)O)CCCC3(C)C2CC1=O	2999.2	Semi standard non polar	33892256
8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid,1TBDMS,isomer #2	CC(C)C1=CC2(O)CCC3C(C)(C(=O)O[Si](C)(C)C(C)(C)C)CCCC3(C)C2CC1=O	2976.4	Semi standard non polar	33892256
8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid,1TBDMS,isomer #3	CC(C)C1=CC2(O)CCC3C(C)(C(=O)O)CCCC3(C)C2C=C1O[Si](C)(C)C(C)(C)C	3030.0	Semi standard non polar	33892256
8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid,2TBDMS,isomer #1	CC(C)C1=CC2(O[Si](C)(C)C(C)(C)C)CCC3C(C)(C(=O)O[Si](C)(C)C(C)(C)C)CCCC3(C)C2CC1=O	3154.7	Semi standard non polar	33892256
8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid,2TBDMS,isomer #2	CC(C)C1=CC2(O[Si](C)(C)C(C)(C)C)CCC3C(C)(C(=O)O)CCCC3(C)C2C=C1O[Si](C)(C)C(C)(C)C	3202.7	Semi standard non polar	33892256
8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid,2TBDMS,isomer #3	CC(C)C1=CC2(O)CCC3C(C)(C(=O)O[Si](C)(C)C(C)(C)C)CCCC3(C)C2C=C1O[Si](C)(C)C(C)(C)C	3132.2	Semi standard non polar	33892256
8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid,3TBDMS,isomer #1	CC(C)C1=CC2(O[Si](C)(C)C(C)(C)C)CCC3C(C)(C(=O)O[Si](C)(C)C(C)(C)C)CCCC3(C)C2C=C1O[Si](C)(C)C(C)(C)C	3347.4	Semi standard non polar	33892256
8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid,3TBDMS,isomer #1	CC(C)C1=CC2(O[Si](C)(C)C(C)(C)C)CCC3C(C)(C(=O)O[Si](C)(C)C(C)(C)C)CCCC3(C)C2C=C1O[Si](C)(C)C(C)(C)C	3269.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gb9-0963000000-fa6d0bd582e8f36c6222	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid GC-MS (2 TMS) - 70eV, Positive	splash10-03mi-4094700000-67b69b38a96be050d51b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8alpha-8-Hydroxy-12-oxo-13-abieten-18-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 - 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid 10V, Positive-QTOF	splash10-014r-0059000000-868b596fec99356e2ba4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid 20V, Positive-QTOF	splash10-01bj-2193000000-615fb0b0f259b3e54ede	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid 40V, Positive-QTOF	splash10-0aor-9280000000-ce22b93562d1cd8adcd9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid 10V, Negative-QTOF	splash10-001i-0039000000-a45cd767294007caa626	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid 20V, Negative-QTOF	splash10-0080-0096000000-bb655a3776b7f305fdfc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid 40V, Negative-QTOF	splash10-01bi-3293000000-1c102739ecfa129849a0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid 10V, Negative-QTOF	splash10-001i-0009000000-fd5cd126f4d2eefd9030	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid 20V, Negative-QTOF	splash10-001i-0009000000-2d27209bfb06e126275f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid 40V, Negative-QTOF	splash10-006x-2091000000-858ae0c4206cb5b74f3a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid 10V, Positive-QTOF	splash10-000i-0096000000-6fe3875bcda86705d43d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid 20V, Positive-QTOF	splash10-00kk-1092000000-913655a22e25a9a65293	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid 40V, Positive-QTOF	splash10-0pw9-9530000000-46bf7990f8e93fda0a29	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

FDB014659

KNApSAcK ID

Not Available

Chemspider ID

214578

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

245310

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1852251

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 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid (HMDB0035878)

MOL for HMDB0035878 (8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid)

3D MOL for HMDB0035878 (8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid)

3D SDF for HMDB0035878 (8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid)

3D-SDF for HMDB0035878 (8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid)

PDB for HMDB0035878 (8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid)

3D PDB for HMDB0035878 (8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid)

SMILES for HMDB0035878 (8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid)

INCHI for HMDB0035878 (8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid)

Structure for HMDB0035878 (8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid)

3D Structure for HMDB0035878 (8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra