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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:42:05 UTC

Update Date

2022-03-07 02:54:36 UTC

HMDB ID

HMDB0035692

Secondary Accession Numbers

HMDB35692

Metabolite Identification

Common Name

8,15-Isopimaradien-18-oic acid

Description

8,15-Isopimaradien-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 8,15-Isopimaradien-18-oic acid.

Structure

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

HMDB0035692
     RDKit          3D
8,15-Isopimaradien-18-oic acid
 52 54  0  0  0  0  0  0  0  0999 V2000
   -4.9615    1.5343    0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1246    0.5814    1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4815   -0.2611    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5197   -0.9924   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872   -1.3006    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564   -1.7094   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967   -0.5100   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2403    0.6463   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270    1.9103   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9116    1.8221   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306    0.5865   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167    0.5892   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.4561   -1.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547    1.1294    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7915    1.5047    2.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9099    1.2024    1.3854 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5654   -0.8425   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7516   -1.6795    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965   -1.7763    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8711   -0.6737   -0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597   -1.0882   -1.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7095    0.6770   -0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1625    1.6863   -0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4277    2.1456    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9087    0.4136    2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319   -0.2713   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9623   -1.4883   -1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391   -1.7602   -0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908   -2.1953    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486   -0.8763    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8730   -2.4875    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272   -2.1037   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030    2.1097    0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264    2.7548   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    1.8222   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488    2.6931   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    0.6919    1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332    2.5055   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387    1.5464   -2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6578    1.1042   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5893    1.0510    0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644   -1.2060   -1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6032   -0.8170    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -2.7019    0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290   -1.1991    1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850   -1.7153    1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106   -2.7739    0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219   -0.4641   -2.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5918   -2.1309   -1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202   -1.2015   -2.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0808    1.7018   -0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204    0.3598   -1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  8 22  1  0
 22  3  1  0
 20  7  1  0
 20 11  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
M  END

  Mrv0541 05061308382D          

 22 24  0  0  0  0            999 V2000
    2.3598    2.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982    3.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    2.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6167    2.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2487    2.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599    3.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  8  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  6  1  0  0  0  0
 12  9  1  0  0  0  0
 14  7  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  2  0  0  0  0
 16  8  1  0  0  0  0
 18  2  1  0  0  0  0
 18  5  1  0  0  0  0
 18 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19  3  1  0  0  0  0
 19 10  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20  4  1  0  0  0  0
 20 11  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 17  2  0  0  0  0
 22 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035692

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(CCC2=C(CCC3C(C)(CCCC23C)C(O)=O)C1)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,16H,1,6-13H2,2-4H3,(H,21,22)

> <INCHI_KEY>
BFPAVSSBPLQXJZ-UHFFFAOYSA-N

> <FORMULA>
C20H30O2

> <MOLECULAR_WEIGHT>
302.451

> <EXACT_MASS>
302.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.08290061967661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-ethenyl-1,4a,7-trimethyl-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
5.023526754333334

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.80449920125252

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
90.06819999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0035692
     RDKit          3D
8,15-Isopimaradien-18-oic acid
 52 54  0  0  0  0  0  0  0  0999 V2000
   -4.9615    1.5343    0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1246    0.5814    1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4815   -0.2611    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5197   -0.9924   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872   -1.3006    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564   -1.7094   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967   -0.5100   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2403    0.6463   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270    1.9103   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9116    1.8221   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306    0.5865   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167    0.5892   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.4561   -1.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547    1.1294    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7915    1.5047    2.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9099    1.2024    1.3854 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5654   -0.8425   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7516   -1.6795    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965   -1.7763    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8711   -0.6737   -0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597   -1.0882   -1.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7095    0.6770   -0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1625    1.6863   -0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4277    2.1456    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9087    0.4136    2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319   -0.2713   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9623   -1.4883   -1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391   -1.7602   -0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908   -2.1953    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486   -0.8763    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8730   -2.4875    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272   -2.1037   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030    2.1097    0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264    2.7548   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    1.8222   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488    2.6931   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    0.6919    1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332    2.5055   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387    1.5464   -2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6578    1.1042   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5893    1.0510    0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644   -1.2060   -1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6032   -0.8170    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -2.7019    0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290   -1.1991    1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850   -1.7153    1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106   -2.7739    0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219   -0.4641   -2.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5918   -2.1309   -1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202   -1.2015   -2.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0808    1.7018   -0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204    0.3598   -1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  8 22  1  0
 22  3  1  0
 20  7  1  0
 20 11  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  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       4.405   5.587   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.672   2.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.357   1.746   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.170   5.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.672   4.070   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.437   1.746   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.413   5.747   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.127   5.747   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.183   1.746   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.897   1.746   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.207   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.723   1.746   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.723   4.414   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.183   4.414   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.413   3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.897   4.414   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.885   4.940   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.493   3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.127   3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.437   4.414   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.064   3.950   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.152   6.457   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5    1   18                                                       
CONECT    6   10   11                                                       
CONECT    7    8   14                                                       
CONECT    8    7   16                                                       
CONECT    9   12   15                                                       
CONECT   10    6   19                                                       
CONECT   11    6   20                                                       
CONECT   12    9   18                                                       
CONECT   13   14   18                                                       
CONECT   14    7   13   15                                                  
CONECT   15    9   14   19                                                  
CONECT   16    8   19   20                                                  
CONECT   17   20   21   22                                                  
CONECT   18    2    5   12   13                                             
CONECT   19    3   10   15   16                                             
CONECT   20    4   11   16   17                                             
CONECT   21   17                                                            
CONECT   22   17                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0035692
HETATM    1  C1  UNL     1      -4.961   1.534   0.790  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.125   0.581   1.176  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.482  -0.261   0.119  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.520  -0.992  -0.706  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.587  -1.301   0.760  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.456  -1.709  -0.142  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.597  -0.510  -0.383  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.240   0.646  -0.466  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.527   1.910  -0.245  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.912   1.822  -0.715  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.531   0.586  -0.055  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.017   0.589  -0.060  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.625   1.456  -1.138  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.555   1.129   1.222  1.00  0.00           C  
HETATM   15  O1  UNL     1       2.791   1.505   2.123  1.00  0.00           O  
HETATM   16  O2  UNL     1       4.910   1.202   1.385  1.00  0.00           O  
HETATM   17  C15 UNL     1       3.565  -0.842  -0.142  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.752  -1.679   0.788  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.296  -1.776   0.453  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.871  -0.674  -0.517  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.160  -1.088  -1.910  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.709   0.677  -0.788  1.00  0.00           C  
HETATM   23  H1  UNL     1      -5.163   1.686  -0.247  1.00  0.00           H  
HETATM   24  H2  UNL     1      -5.428   2.146   1.562  1.00  0.00           H  
HETATM   25  H3  UNL     1      -3.909   0.414   2.233  1.00  0.00           H  
HETATM   26  H4  UNL     1      -5.232  -0.271  -1.173  1.00  0.00           H  
HETATM   27  H5  UNL     1      -3.962  -1.488  -1.537  1.00  0.00           H  
HETATM   28  H6  UNL     1      -5.039  -1.760  -0.112  1.00  0.00           H  
HETATM   29  H7  UNL     1      -3.191  -2.195   1.031  1.00  0.00           H  
HETATM   30  H8  UNL     1      -2.149  -0.876   1.680  1.00  0.00           H  
HETATM   31  H9  UNL     1      -0.873  -2.488   0.364  1.00  0.00           H  
HETATM   32  H10 UNL     1      -1.827  -2.104  -1.115  1.00  0.00           H  
HETATM   33  H11 UNL     1      -0.503   2.110   0.852  1.00  0.00           H  
HETATM   34  H12 UNL     1      -1.026   2.755  -0.772  1.00  0.00           H  
HETATM   35  H13 UNL     1       1.021   1.822  -1.796  1.00  0.00           H  
HETATM   36  H14 UNL     1       1.449   2.693  -0.282  1.00  0.00           H  
HETATM   37  H15 UNL     1       1.207   0.692   1.029  1.00  0.00           H  
HETATM   38  H16 UNL     1       3.733   2.505  -0.732  1.00  0.00           H  
HETATM   39  H17 UNL     1       3.039   1.546  -2.042  1.00  0.00           H  
HETATM   40  H18 UNL     1       4.658   1.104  -1.317  1.00  0.00           H  
HETATM   41  H19 UNL     1       5.589   1.051   0.646  1.00  0.00           H  
HETATM   42  H20 UNL     1       3.664  -1.206  -1.158  1.00  0.00           H  
HETATM   43  H21 UNL     1       4.603  -0.817   0.286  1.00  0.00           H  
HETATM   44  H22 UNL     1       3.200  -2.702   0.944  1.00  0.00           H  
HETATM   45  H23 UNL     1       2.829  -1.199   1.802  1.00  0.00           H  
HETATM   46  H24 UNL     1       0.685  -1.715   1.401  1.00  0.00           H  
HETATM   47  H25 UNL     1       1.111  -2.774   0.030  1.00  0.00           H  
HETATM   48  H26 UNL     1       1.822  -0.464  -2.494  1.00  0.00           H  
HETATM   49  H27 UNL     1       1.592  -2.131  -1.921  1.00  0.00           H  
HETATM   50  H28 UNL     1       0.220  -1.202  -2.528  1.00  0.00           H  
HETATM   51  H29 UNL     1      -3.081   1.702  -0.681  1.00  0.00           H  
HETATM   52  H30 UNL     1      -2.820   0.360  -1.832  1.00  0.00           H  
CONECT    1    2    2   23   24
CONECT    2    3   25
CONECT    3    4    5   22
CONECT    4   26   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8    8   20
CONECT    8    9   22
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   20   37
CONECT   12   13   14   17
CONECT   13   38   39   40
CONECT   14   15   15   16
CONECT   16   41
CONECT   17   18   42   43
CONECT   18   19   44   45
CONECT   19   20   46   47
CONECT   20   21
CONECT   21   48   49   50
CONECT   22   51   52
END

HMDB0035692
     RDKit          3D
8,15-Isopimaradien-18-oic acid
 52 54  0  0  0  0  0  0  0  0999 V2000
   -4.9615    1.5343    0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1246    0.5814    1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4815   -0.2611    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5197   -0.9924   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872   -1.3006    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564   -1.7094   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967   -0.5100   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2403    0.6463   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270    1.9103   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9116    1.8221   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306    0.5865   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167    0.5892   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.4561   -1.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547    1.1294    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7915    1.5047    2.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9099    1.2024    1.3854 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5654   -0.8425   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7516   -1.6795    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965   -1.7763    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8711   -0.6737   -0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597   -1.0882   -1.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7095    0.6770   -0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1625    1.6863   -0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4277    2.1456    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9087    0.4136    2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319   -0.2713   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9623   -1.4883   -1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391   -1.7602   -0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908   -2.1953    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486   -0.8763    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8730   -2.4875    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272   -2.1037   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030    2.1097    0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264    2.7548   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    1.8222   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488    2.6931   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    0.6919    1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332    2.5055   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387    1.5464   -2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6578    1.1042   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5893    1.0510    0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644   -1.2060   -1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6032   -0.8170    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -2.7019    0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290   -1.1991    1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850   -1.7153    1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106   -2.7739    0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219   -0.4641   -2.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5918   -2.1309   -1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202   -1.2015   -2.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0808    1.7018   -0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204    0.3598   -1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  8 22  1  0
 22  3  1  0
 20  7  1  0
 20 11  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8,15-Isopimaradien-18-Oate	Generator
(4-Aminophenyl)-phosphonous acid	HMDB
(P-Aminophenyl)-phosphonous acid	HMDB
D8-Isopimaric acid	HMDB
P-Aminobenzenephosphonous acid	HMDB
7-Ethenyl-1,4a,7-trimethyl-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrophenanthrene-1-carboxylate	Generator

Chemical Formula

C₂₀H₃₀O₂

Average Molecular Weight

302.451

Monoisotopic Molecular Weight

302.224580204

IUPAC Name

7-ethenyl-1,4a,7-trimethyl-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid

Traditional Name

7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

CAS Registry Number

3625-01-2

SMILES

CC1(CCC2=C(CCC3C(C)(CCCC23C)C(O)=O)C1)C=C

InChI Identifier

InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,16H,1,6-13H2,2-4H3,(H,21,22)

InChI Key

BFPAVSSBPLQXJZ-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

Pimarane diterpenoid
Diterpenoid
Phenanthrene
Hydrophenanthrene
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035692)

Source

Endogenous

Endogenous (HMDB: HMDB0035692)

Animal

Animal (HMDB: HMDB0035692)

Exogenous

Food

Food (HMDB: HMDB0035692)

Exogenous (HMDB: HMDB0035692)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035692)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035692)

Lipid metabolism pathway (HMDB: HMDB0035692)

Cellular process

Cell signaling (HMDB: HMDB0035692)

Biochemical process

Lipid transport (HMDB: HMDB0035692)

Role

Biological role

Energy source (HMDB: HMDB0035692)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035692)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	105 - 106 °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	0.0035 g/L	ALOGPS
logP	4.86	ALOGPS
logP	5.02	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	90.07 m³·mol⁻¹	ChemAxon
Polarizability	36.08 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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
DarkChem	[M+H]+	170.244	31661259
DarkChem	[M-H]-	168.351	31661259
DeepCCS	[M-2H]-	205.815	30932474
DeepCCS	[M+Na]+	181.38	30932474
AllCCS	[M+H]+	177.5	32859911
AllCCS	[M+H-H2O]+	174.5	32859911
AllCCS	[M+NH4]+	180.3	32859911
AllCCS	[M+Na]+	181.1	32859911
AllCCS	[M-H]-	183.4	32859911
AllCCS	[M+Na-2H]-	183.7	32859911
AllCCS	[M+HCOO]-	184.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8,15-Isopimaradien-18-oic acid	CC1(CCC2=C(CCC3C(C)(CCCC23C)C(O)=O)C1)C=C	3035.9	Standard polar	33892256
8,15-Isopimaradien-18-oic acid	CC1(CCC2=C(CCC3C(C)(CCCC23C)C(O)=O)C1)C=C	2218.0	Standard non polar	33892256
8,15-Isopimaradien-18-oic acid	CC1(CCC2=C(CCC3C(C)(CCCC23C)C(O)=O)C1)C=C	2313.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8,15-Isopimaradien-18-oic acid,1TMS,isomer #1	C=CC1(C)CCC2=C(CCC3C(C)(C(=O)O[Si](C)(C)C)CCCC23C)C1	2351.5	Semi standard non polar	33892256
8,15-Isopimaradien-18-oic acid,1TBDMS,isomer #1	C=CC1(C)CCC2=C(CCC3C(C)(C(=O)O[Si](C)(C)C(C)(C)C)CCCC23C)C1	2627.8	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 - 8,15-Isopimaradien-18-oic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-0390000000-19197933fa908285ed42	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8,15-Isopimaradien-18-oic acid GC-MS (1 TMS) - 70eV, Positive	splash10-0a4r-5359000000-f4639f0013007bb5c7a9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8,15-Isopimaradien-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 - 8,15-Isopimaradien-18-oic acid 10V, Positive-QTOF	splash10-0f79-0094000000-7e4daabbf2138964d365	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,15-Isopimaradien-18-oic acid 20V, Positive-QTOF	splash10-052r-3291000000-c30806ac23cf7c305703	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,15-Isopimaradien-18-oic acid 40V, Positive-QTOF	splash10-002r-5970000000-b24512ccbb58a4e4dac2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,15-Isopimaradien-18-oic acid 10V, Negative-QTOF	splash10-0udi-0059000000-a920f07c26cca434c8ef	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,15-Isopimaradien-18-oic acid 20V, Negative-QTOF	splash10-0pb9-0094000000-09643b2bc3799761342d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,15-Isopimaradien-18-oic acid 40V, Negative-QTOF	splash10-052o-1090000000-c1ad48c404e71eb1b7f0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,15-Isopimaradien-18-oic acid 10V, Negative-QTOF	splash10-0udi-0009000000-16d58525184e918518fa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,15-Isopimaradien-18-oic acid 20V, Negative-QTOF	splash10-0udi-0029000000-47ed0c138397e272fdfd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,15-Isopimaradien-18-oic acid 40V, Negative-QTOF	splash10-0udm-2093000000-97b69ec351796593cbda	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,15-Isopimaradien-18-oic acid 10V, Positive-QTOF	splash10-0zi0-0093000000-d5cecab97b12cf225c50	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,15-Isopimaradien-18-oic acid 20V, Positive-QTOF	splash10-0ufr-1792000000-689dcb50881b7a96fbe3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,15-Isopimaradien-18-oic acid 40V, Positive-QTOF	splash10-014m-5920000000-8eaee74b645b65661db5	2021-09-23	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

FDB014410

KNApSAcK ID

C00056288

Chemspider ID

18730597

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15627707

PDB ID

Not Available

ChEBI ID

170106

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 8,15-Isopimaradien-18-oic acid (HMDB0035692)

MOL for HMDB0035692 (8,15-Isopimaradien-18-oic acid)

3D MOL for HMDB0035692 (8,15-Isopimaradien-18-oic acid)

3D SDF for HMDB0035692 (8,15-Isopimaradien-18-oic acid)

3D-SDF for HMDB0035692 (8,15-Isopimaradien-18-oic acid)

PDB for HMDB0035692 (8,15-Isopimaradien-18-oic acid)

3D PDB for HMDB0035692 (8,15-Isopimaradien-18-oic acid)

SMILES for HMDB0035692 (8,15-Isopimaradien-18-oic acid)

INCHI for HMDB0035692 (8,15-Isopimaradien-18-oic acid)

Structure for HMDB0035692 (8,15-Isopimaradien-18-oic acid)

3D Structure for HMDB0035692 (8,15-Isopimaradien-18-oic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra