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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:55:26 UTC

Update Date

2022-03-07 02:55:02 UTC

HMDB ID

HMDB0036751

Secondary Accession Numbers

HMDB36751

Metabolite Identification

Common Name

ent-8(14),15-Pimaradiene

Description

ent-8(14),15-Pimaradiene 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 ent-8(14),15-Pimaradiene.

Structure

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

HMDB0036751
     RDKit          3D
ent-8(14),15-Pimaradiene
 52 54  0  0  0  0  0  0  0  0999 V2000
    5.1122    1.0907    0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -0.0157    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4329   -0.0062   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1036    0.4629   -1.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145    0.9986    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402    0.7355    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1801    1.7868    0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560    1.2350    1.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402    0.0420    0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136    0.3630    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0031    0.4437    1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1002    1.6603   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4923   -0.7442   -0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200   -0.7677   -1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1627   -0.5980   -1.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211   -0.8109    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0811   -2.2953    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618   -0.6305    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -1.2622   -1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8430   -1.3623   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9012    2.0328    0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8719    1.1036    1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6879   -0.9239    1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0769   -0.0999   -1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3127    1.5402   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778    0.1471   -2.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7313    2.0433    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996    2.5340    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263    2.3537   -0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165    2.0399    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741    1.0699    2.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8717   -0.6159    1.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8363    1.3221    2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0386    0.4287    1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996   -0.4747    2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440    2.5313    0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0615    1.6296   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3140    1.8789   -1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6406   -1.7020   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5178   -0.4245   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334    0.0775   -2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649   -1.6959   -2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430   -1.4567   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042    0.3028   -1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581   -2.8693    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845   -2.3520    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805   -2.7978   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853   -1.2078    1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489   -2.2963   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553   -0.6058   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -1.9083    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482   -1.9302   -1.3196 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 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  3  1  0
 18  6  1  0
 16  9  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
M  END

  Mrv0541 05061309192D          

 20 22  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
   -2.6167    2.6466    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    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
    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
   -2.2539    1.6500    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
    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
   -1.8414    2.3645    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
  6  1  2  0  0  0  0
  9  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  2  0  0  0  0
 16 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 18  2  1  0  0  0  0
 18  3  1  0  0  0  0
 18 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19  4  1  0  0  0  0
 19  6  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20  5  1  0  0  0  0
 20 12  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036751

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCCC2(C)C3CCC(C)(C=C)C=C3CCC12

> <INCHI_IDENTIFIER>
InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3

> <INCHI_KEY>
XDSYKASBVOZOAG-UHFFFAOYSA-N

> <FORMULA>
C20H32

> <MOLECULAR_WEIGHT>
272.4681

> <EXACT_MASS>
272.250401024

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.588838369404876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-ethenyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene

> <ALOGPS_LOGP>
5.81

> <JCHEM_LOGP>
5.8754919800000005

> <ALOGPS_LOGS>
-6.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
88.61759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.34e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036751
     RDKit          3D
ent-8(14),15-Pimaradiene
 52 54  0  0  0  0  0  0  0  0999 V2000
    5.1122    1.0907    0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -0.0157    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4329   -0.0062   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1036    0.4629   -1.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145    0.9986    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402    0.7355    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1801    1.7868    0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560    1.2350    1.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402    0.0420    0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136    0.3630    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0031    0.4437    1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1002    1.6603   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4923   -0.7442   -0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200   -0.7677   -1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1627   -0.5980   -1.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211   -0.8109    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0811   -2.2953    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618   -0.6305    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -1.2622   -1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8430   -1.3623   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9012    2.0328    0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8719    1.1036    1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6879   -0.9239    1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0769   -0.0999   -1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3127    1.5402   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778    0.1471   -2.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7313    2.0433    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996    2.5340    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263    2.3537   -0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165    2.0399    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741    1.0699    2.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8717   -0.6159    1.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8363    1.3221    2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0386    0.4287    1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996   -0.4747    2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440    2.5313    0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0615    1.6296   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3140    1.8789   -1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6406   -1.7020   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5178   -0.4245   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334    0.0775   -2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649   -1.6959   -2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430   -1.4567   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042    0.3028   -1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581   -2.8693    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845   -2.3520    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805   -2.7978   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853   -1.2078    1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489   -2.2963   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553   -0.6058   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -1.9083    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482   -1.9302   -1.3196 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 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  3  1  0
 18  6  1  0
 16  9  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 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      -4.885   4.940   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.170   5.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.672   2.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.357   1.746   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.672   4.070   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.437   1.746   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.413   5.747   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.127   5.747   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.183   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      -1.897   1.746   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.723   1.746   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.723   4.414   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.183   4.414   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.413   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.897   4.414   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.437   4.414   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.493   3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.127   3.080   0.000  0.00  0.00           C+0
CONECT    1    6                                                            
CONECT    2   18                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5   20                                                            
CONECT    6    1   19                                                       
CONECT    7   11   12                                                       
CONECT    8    9   15                                                       
CONECT    9    8   17                                                       
CONECT   10   13   16                                                       
CONECT   11    7   18                                                       
CONECT   12    7   20                                                       
CONECT   13   10   19                                                       
CONECT   14   15   19                                                       
CONECT   15    8   14   16                                                  
CONECT   16   10   15   20                                                  
CONECT   17    9   18   20                                                  
CONECT   18    2    3   11   17                                             
CONECT   19    4    6   13   14                                             
CONECT   20    5   12   16   17                                             
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0036751
HETATM    1  C1  UNL     1       5.112   1.091   0.993  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.469  -0.016   0.702  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.433  -0.006  -0.353  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.104   0.463  -1.630  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.415   0.999   0.068  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.140   0.736   0.308  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.180   1.787   0.724  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.956   1.235   1.522  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.640   0.042   0.940  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.014   0.363   0.399  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.003   0.444   1.560  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.100   1.660  -0.328  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.492  -0.744  -0.503  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.620  -0.768  -1.716  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.163  -0.598  -1.441  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.821  -0.811   0.040  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.081  -2.295   0.278  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.662  -0.630   0.161  1.00  0.00           C  
HETATM   19  C19 UNL     1       1.391  -1.262  -1.003  1.00  0.00           C  
HETATM   20  C20 UNL     1       2.843  -1.362  -0.580  1.00  0.00           C  
HETATM   21  H1  UNL     1       4.901   2.033   0.471  1.00  0.00           H  
HETATM   22  H2  UNL     1       5.872   1.104   1.760  1.00  0.00           H  
HETATM   23  H3  UNL     1       4.688  -0.924   1.221  1.00  0.00           H  
HETATM   24  H4  UNL     1       5.077  -0.100  -1.694  1.00  0.00           H  
HETATM   25  H5  UNL     1       4.313   1.540  -1.612  1.00  0.00           H  
HETATM   26  H6  UNL     1       3.478   0.147  -2.480  1.00  0.00           H  
HETATM   27  H7  UNL     1       2.731   2.043   0.192  1.00  0.00           H  
HETATM   28  H8  UNL     1       0.700   2.534   1.364  1.00  0.00           H  
HETATM   29  H9  UNL     1      -0.126   2.354  -0.180  1.00  0.00           H  
HETATM   30  H10 UNL     1      -1.716   2.040   1.618  1.00  0.00           H  
HETATM   31  H11 UNL     1      -0.574   1.070   2.561  1.00  0.00           H  
HETATM   32  H12 UNL     1      -1.872  -0.616   1.838  1.00  0.00           H  
HETATM   33  H13 UNL     1      -3.836   1.322   2.181  1.00  0.00           H  
HETATM   34  H14 UNL     1      -5.039   0.429   1.195  1.00  0.00           H  
HETATM   35  H15 UNL     1      -3.800  -0.475   2.176  1.00  0.00           H  
HETATM   36  H16 UNL     1      -3.244   2.531   0.362  1.00  0.00           H  
HETATM   37  H17 UNL     1      -4.061   1.630  -0.923  1.00  0.00           H  
HETATM   38  H18 UNL     1      -2.314   1.879  -1.036  1.00  0.00           H  
HETATM   39  H19 UNL     1      -3.641  -1.702  -0.006  1.00  0.00           H  
HETATM   40  H20 UNL     1      -4.518  -0.425  -0.856  1.00  0.00           H  
HETATM   41  H21 UNL     1      -2.933   0.078  -2.383  1.00  0.00           H  
HETATM   42  H22 UNL     1      -2.865  -1.696  -2.287  1.00  0.00           H  
HETATM   43  H23 UNL     1      -0.643  -1.457  -1.965  1.00  0.00           H  
HETATM   44  H24 UNL     1      -0.704   0.303  -1.850  1.00  0.00           H  
HETATM   45  H25 UNL     1      -0.158  -2.869   0.491  1.00  0.00           H  
HETATM   46  H26 UNL     1      -1.685  -2.352   1.220  1.00  0.00           H  
HETATM   47  H27 UNL     1      -1.581  -2.798  -0.553  1.00  0.00           H  
HETATM   48  H28 UNL     1       0.985  -1.208   1.074  1.00  0.00           H  
HETATM   49  H29 UNL     1       1.049  -2.296  -1.202  1.00  0.00           H  
HETATM   50  H30 UNL     1       1.355  -0.606  -1.893  1.00  0.00           H  
HETATM   51  H31 UNL     1       2.855  -1.908   0.392  1.00  0.00           H  
HETATM   52  H32 UNL     1       3.448  -1.930  -1.320  1.00  0.00           H  
CONECT    1    2    2   21   22
CONECT    2    3   23
CONECT    3    4    5   20
CONECT    4   24   25   26
CONECT    5    6    6   27
CONECT    6    7   18
CONECT    7    8   28   29
CONECT    8    9   30   31
CONECT    9   10   16   32
CONECT   10   11   12   13
CONECT   11   33   34   35
CONECT   12   36   37   38
CONECT   13   14   39   40
CONECT   14   15   41   42
CONECT   15   16   43   44
CONECT   16   17   18
CONECT   17   45   46   47
CONECT   18   19   48
CONECT   19   20   49   50
CONECT   20   51   52
END

HMDB0036751
     RDKit          3D
ent-8(14),15-Pimaradiene
 52 54  0  0  0  0  0  0  0  0999 V2000
    5.1122    1.0907    0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -0.0157    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4329   -0.0062   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1036    0.4629   -1.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145    0.9986    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402    0.7355    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1801    1.7868    0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560    1.2350    1.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402    0.0420    0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136    0.3630    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0031    0.4437    1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1002    1.6603   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4923   -0.7442   -0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200   -0.7677   -1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1627   -0.5980   -1.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211   -0.8109    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0811   -2.2953    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618   -0.6305    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -1.2622   -1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8430   -1.3623   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9012    2.0328    0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8719    1.1036    1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6879   -0.9239    1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0769   -0.0999   -1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3127    1.5402   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778    0.1471   -2.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7313    2.0433    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996    2.5340    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263    2.3537   -0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165    2.0399    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741    1.0699    2.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8717   -0.6159    1.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8363    1.3221    2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0386    0.4287    1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996   -0.4747    2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440    2.5313    0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0615    1.6296   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3140    1.8789   -1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6406   -1.7020   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5178   -0.4245   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334    0.0775   -2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649   -1.6959   -2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430   -1.4567   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042    0.3028   -1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581   -2.8693    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845   -2.3520    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805   -2.7978   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853   -1.2078    1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489   -2.2963   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553   -0.6058   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -1.9083    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482   -1.9302   -1.3196 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 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  3  1  0
 18  6  1  0
 16  9  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₃₂

Average Molecular Weight

272.4681

Monoisotopic Molecular Weight

272.250401024

IUPAC Name

7-ethenyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene

Traditional Name

7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene

CAS Registry Number

Not Available

SMILES

CC1(C)CCCC2(C)C3CCC(C)(C=C)C=C3CCC12

InChI Identifier

InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3

InChI Key

XDSYKASBVOZOAG-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
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a diterpenoid (CPD-7097 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036751)

Source

Endogenous

Endogenous (HMDB: HMDB0036751)

Plant

Plant (HMDB: HMDB0036751)

Animal

Animal (HMDB: HMDB0036751)

Exogenous

Food

Food (HMDB: HMDB0036751)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0036751)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036751)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036751)

Lipid metabolism pathway (HMDB: HMDB0036751)

Cellular process

Cell signaling (HMDB: HMDB0036751)

Biochemical process

Lipid transport (HMDB: HMDB0036751)

Role

Biological role

Energy source (HMDB: HMDB0036751)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036751)

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
Water Solubility	9.3e-05 g/L	ALOGPS
logP	5.81	ALOGPS
logP	5.88	ChemAxon
logS	-6.5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	88.62 m³·mol⁻¹	ChemAxon
Polarizability	34.59 Å³	ChemAxon
Number of Rings	3	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
DarkChem	[M+H]+	164.745	31661259
DarkChem	[M-H]-	161.4	31661259
DeepCCS	[M-2H]-	208.336	30932474
DeepCCS	[M+Na]+	183.901	30932474
AllCCS	[M+H]+	170.7	32859911
AllCCS	[M+H-H2O]+	167.5	32859911
AllCCS	[M+NH4]+	173.7	32859911
AllCCS	[M+Na]+	174.6	32859911
AllCCS	[M-H]-	180.4	32859911
AllCCS	[M+Na-2H]-	180.8	32859911
AllCCS	[M+HCOO]-	181.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
ent-8(14),15-Pimaradiene	CC1(C)CCCC2(C)C3CCC(C)(C=C)C=C3CCC12	2311.1	Standard polar	33892256
ent-8(14),15-Pimaradiene	CC1(C)CCCC2(C)C3CCC(C)(C=C)C=C3CCC12	1947.0	Standard non polar	33892256
ent-8(14),15-Pimaradiene	CC1(C)CCCC2(C)C3CCC(C)(C=C)C=C3CCC12	1957.7	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 - ent-8(14),15-Pimaradiene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-0790000000-288c39a47ba6628cddce	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-8(14),15-Pimaradiene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-8(14),15-Pimaradiene 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 - ent-8(14),15-Pimaradiene 10V, Positive-QTOF	splash10-00di-1190000000-a4730c8b32222c819c05	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-8(14),15-Pimaradiene 20V, Positive-QTOF	splash10-0zmi-5390000000-e345de066d08449a3946	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-8(14),15-Pimaradiene 40V, Positive-QTOF	splash10-0udi-9470000000-4f85277e4e0587e4d5e5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-8(14),15-Pimaradiene 10V, Negative-QTOF	splash10-00di-0090000000-8c348994acbdfbfe21cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-8(14),15-Pimaradiene 20V, Negative-QTOF	splash10-00di-0090000000-e5e885c3bf1310f7c4d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-8(14),15-Pimaradiene 40V, Negative-QTOF	splash10-0a4i-2190000000-1e097d3d03466bd8c1f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-8(14),15-Pimaradiene 10V, Positive-QTOF	splash10-00di-0190000000-db791c475be0492f2d95	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-8(14),15-Pimaradiene 20V, Positive-QTOF	splash10-00di-1980000000-b2352acc58fa5a7f7c7c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-8(14),15-Pimaradiene 40V, Positive-QTOF	splash10-00c4-7910000000-4d6b9f81740c41abf719	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-8(14),15-Pimaradiene 10V, Negative-QTOF	splash10-00di-0090000000-4c81b77566a3712a2980	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-8(14),15-Pimaradiene 20V, Negative-QTOF	splash10-00di-0090000000-4c81b77566a3712a2980	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-8(14),15-Pimaradiene 40V, Negative-QTOF	splash10-00di-0090000000-baecd7c5cac4f591eaa4	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015689

KNApSAcK ID

Not Available

Chemspider ID

452988

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

519326

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for ent-8(14),15-Pimaradiene (HMDB0036751)

MOL for HMDB0036751 (ent-8(14),15-Pimaradiene)

3D MOL for HMDB0036751 (ent-8(14),15-Pimaradiene)

3D SDF for HMDB0036751 (ent-8(14),15-Pimaradiene)

3D-SDF for HMDB0036751 (ent-8(14),15-Pimaradiene)

PDB for HMDB0036751 (ent-8(14),15-Pimaradiene)

3D PDB for HMDB0036751 (ent-8(14),15-Pimaradiene)

SMILES for HMDB0036751 (ent-8(14),15-Pimaradiene)

INCHI for HMDB0036751 (ent-8(14),15-Pimaradiene)

Structure for HMDB0036751 (ent-8(14),15-Pimaradiene)

3D Structure for HMDB0036751 (ent-8(14),15-Pimaradiene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra