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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 02:49:33 UTC

Update Date

2021-09-23 02:49:33 UTC

HMDB ID

HMDB0301825

Secondary Accession Numbers

None

Metabolite Identification

Common Name

9beta-Pimara-7,15-diene

Description

(2S,4aR,4bS,8aR)-2-ethenyl-2,4b,8,8-tetramethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydrophenanthrene belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on (2S,4aR,4bS,8aR)-2-ethenyl-2,4b,8,8-tetramethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydrophenanthrene.

Structure

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

HMDB0301825
     RDKit          3D
9beta-Pimara-7,15-diene
 52 54  0  0  0  0  0  0  0  0999 V2000
    4.9408    1.4144   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101    0.1275   -0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174   -0.5159   -0.2237 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7808   -1.9470    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401    0.1983    0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6721    0.9942    0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551   -0.0736    0.2773 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0344   -0.6192   -1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247   -1.1036   -1.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -1.1173   -1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662   -0.6865   -0.1222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1274   -0.3098   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7910   -0.5279   -1.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9075   -1.1721    0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697    1.1209    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173    2.0895   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9813    1.6865   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566    0.3844    0.4323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0123    0.5913    1.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4865   -0.6036   -1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294    2.0724    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8736    1.8380   -0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4390   -0.5035   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6896   -2.2859   -0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -2.6580   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397   -2.0056    1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5773   -0.5532    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810    0.8052    1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3399    1.6020    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    1.6135   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -0.9011    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -1.5067   -2.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596   -2.1830   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240   -0.5534   -2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481   -1.5707    0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8984   -0.5343   -1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -1.5092   -1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6482    0.3296   -2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5753   -1.8829    0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434   -1.7911    1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5590   -0.5455    1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3957    1.3884   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4906    1.2753    1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6860    2.2126   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6069    3.0852    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4319    2.4892    0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199    1.5957   -1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464    1.6754    2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611   -0.0929    2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805    0.4101    2.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7252   -1.5219   -1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707    0.2757   -2.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  6
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
  8 20  1  0
 20  3  1  0
 18  7  1  0
 18 11  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
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  1
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  1
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 19 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
M  END

  Mrv0541 02241220442D          

 20 22  0  0  1  0            999 V2000
    4.6465    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  2  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
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    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
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    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
    4.6465   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032   -0.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 17  1  6  0  0  0
  6 18  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  1  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301825

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC[C@]2(C)[C@@H]3CC[C@@](C)(CC3=CC[C@H]12)C=C

> <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/h6,8,16-17H,1,7,9-14H2,2-5H3/t16-,17-,19+,20-/m1/s1

> <INCHI_KEY>
VCOVNILQQQZROK-IZBJGVDFSA-N

> <FORMULA>
C20H32

> <MOLECULAR_WEIGHT>
272.4681

> <EXACT_MASS>
272.250401024

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.23986466646551

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4aR,4bS,8aR)-2-ethenyl-2,4b,8,8-tetramethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydrophenanthrene

> <ALOGPS_LOGP>
6.10

> <JCHEM_LOGP>
5.8754919800000005

> <ALOGPS_LOGS>
-6.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
88.6176

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,4bR,7S,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0301825
     RDKit          3D
9beta-Pimara-7,15-diene
 52 54  0  0  0  0  0  0  0  0999 V2000
    4.9408    1.4144   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101    0.1275   -0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174   -0.5159   -0.2237 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7808   -1.9470    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401    0.1983    0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6721    0.9942    0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551   -0.0736    0.2773 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0344   -0.6192   -1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247   -1.1036   -1.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -1.1173   -1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662   -0.6865   -0.1222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1274   -0.3098   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7910   -0.5279   -1.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9075   -1.1721    0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697    1.1209    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173    2.0895   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9813    1.6865   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566    0.3844    0.4323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0123    0.5913    1.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4865   -0.6036   -1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294    2.0724    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8736    1.8380   -0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4390   -0.5035   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6896   -2.2859   -0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -2.6580   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397   -2.0056    1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5773   -0.5532    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810    0.8052    1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3399    1.6020    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    1.6135   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -0.9011    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -1.5067   -2.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596   -2.1830   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240   -0.5534   -2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481   -1.5707    0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8984   -0.5343   -1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -1.5092   -1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6482    0.3296   -2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5753   -1.8829    0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434   -1.7911    1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5590   -0.5455    1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3957    1.3884   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4906    1.2753    1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6860    2.2126   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6069    3.0852    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4319    2.4892    0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199    1.5957   -1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464    1.6754    2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611   -0.0929    2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805    0.4101    2.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7252   -1.5219   -1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707    0.2757   -2.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  6
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
  8 20  1  0
 20  3  1  0
 18  7  1  0
 18 11  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
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  1
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  1
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 19 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       8.673   1.760   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.564  -0.564   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      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.673  -0.220   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.406  -1.737   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   18   19                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9    5   11   17                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15   16                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   10                                                            
CONECT   18    6    2                                                       
CONECT   19    2   20                                                       
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0301825
HETATM    1  C1  UNL     1       4.941   1.414  -0.447  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.710   0.128  -0.643  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.417  -0.516  -0.224  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.781  -1.947   0.197  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.940   0.198   0.985  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.672   0.994   0.643  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.655  -0.074   0.277  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.034  -0.619  -1.016  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.125  -1.104  -1.836  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.302  -1.117  -1.490  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.666  -0.686  -0.122  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.127  -0.310  -0.087  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.791  -0.528  -1.454  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.908  -1.172   0.883  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.370   1.121   0.277  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.417   2.090  -0.345  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.981   1.686  -0.276  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.757   0.384   0.432  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.012   0.591   1.910  1.00  0.00           C  
HETATM   20  C20 UNL     1       2.487  -0.604  -1.372  1.00  0.00           C  
HETATM   21  H1  UNL     1       4.229   2.072   0.018  1.00  0.00           H  
HETATM   22  H2  UNL     1       5.874   1.838  -0.759  1.00  0.00           H  
HETATM   23  H3  UNL     1       5.439  -0.504  -1.111  1.00  0.00           H  
HETATM   24  H4  UNL     1       4.690  -2.286  -0.366  1.00  0.00           H  
HETATM   25  H5  UNL     1       2.972  -2.658  -0.052  1.00  0.00           H  
HETATM   26  H6  UNL     1       4.040  -2.006   1.261  1.00  0.00           H  
HETATM   27  H7  UNL     1       2.577  -0.553   1.748  1.00  0.00           H  
HETATM   28  H8  UNL     1       3.681   0.805   1.513  1.00  0.00           H  
HETATM   29  H9  UNL     1       1.340   1.602   1.490  1.00  0.00           H  
HETATM   30  H10 UNL     1       1.824   1.613  -0.267  1.00  0.00           H  
HETATM   31  H11 UNL     1       0.795  -0.901   1.036  1.00  0.00           H  
HETATM   32  H12 UNL     1       0.459  -1.507  -2.804  1.00  0.00           H  
HETATM   33  H13 UNL     1      -1.660  -2.183  -1.610  1.00  0.00           H  
HETATM   34  H14 UNL     1      -1.824  -0.553  -2.297  1.00  0.00           H  
HETATM   35  H15 UNL     1      -1.548  -1.571   0.558  1.00  0.00           H  
HETATM   36  H16 UNL     1      -4.898  -0.534  -1.225  1.00  0.00           H  
HETATM   37  H17 UNL     1      -3.572  -1.509  -1.874  1.00  0.00           H  
HETATM   38  H18 UNL     1      -3.648   0.330  -2.123  1.00  0.00           H  
HETATM   39  H19 UNL     1      -4.575  -1.883   0.364  1.00  0.00           H  
HETATM   40  H20 UNL     1      -3.243  -1.791   1.518  1.00  0.00           H  
HETATM   41  H21 UNL     1      -4.559  -0.546   1.545  1.00  0.00           H  
HETATM   42  H22 UNL     1      -4.396   1.388  -0.119  1.00  0.00           H  
HETATM   43  H23 UNL     1      -3.491   1.275   1.390  1.00  0.00           H  
HETATM   44  H24 UNL     1      -2.686   2.213  -1.427  1.00  0.00           H  
HETATM   45  H25 UNL     1      -2.607   3.085   0.113  1.00  0.00           H  
HETATM   46  H26 UNL     1      -0.432   2.489   0.289  1.00  0.00           H  
HETATM   47  H27 UNL     1      -0.520   1.596  -1.296  1.00  0.00           H  
HETATM   48  H28 UNL     1      -1.246   1.675   2.128  1.00  0.00           H  
HETATM   49  H29 UNL     1      -1.761  -0.093   2.328  1.00  0.00           H  
HETATM   50  H30 UNL     1      -0.080   0.410   2.524  1.00  0.00           H  
HETATM   51  H31 UNL     1       2.725  -1.522  -1.960  1.00  0.00           H  
HETATM   52  H32 UNL     1       2.671   0.276  -2.048  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   27   28
CONECT    6    7   29   30
CONECT    7    8   18   31
CONECT    8    9    9   20
CONECT    9   10   32
CONECT   10   11   33   34
CONECT   11   12   18   35
CONECT   12   13   14   15
CONECT   13   36   37   38
CONECT   14   39   40   41
CONECT   15   16   42   43
CONECT   16   17   44   45
CONECT   17   18   46   47
CONECT   18   19
CONECT   19   48   49   50
CONECT   20   51   52
END

HMDB0301825
     RDKit          3D
9beta-Pimara-7,15-diene
 52 54  0  0  0  0  0  0  0  0999 V2000
    4.9408    1.4144   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101    0.1275   -0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174   -0.5159   -0.2237 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7808   -1.9470    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401    0.1983    0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6721    0.9942    0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551   -0.0736    0.2773 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0344   -0.6192   -1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247   -1.1036   -1.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -1.1173   -1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662   -0.6865   -0.1222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1274   -0.3098   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7910   -0.5279   -1.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9075   -1.1721    0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697    1.1209    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173    2.0895   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9813    1.6865   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566    0.3844    0.4323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0123    0.5913    1.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4865   -0.6036   -1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294    2.0724    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8736    1.8380   -0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4390   -0.5035   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6896   -2.2859   -0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -2.6580   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397   -2.0056    1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5773   -0.5532    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810    0.8052    1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3399    1.6020    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    1.6135   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -0.9011    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -1.5067   -2.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596   -2.1830   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240   -0.5534   -2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481   -1.5707    0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8984   -0.5343   -1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -1.5092   -1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6482    0.3296   -2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5753   -1.8829    0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434   -1.7911    1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5590   -0.5455    1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3957    1.3884   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4906    1.2753    1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6860    2.2126   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6069    3.0852    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4319    2.4892    0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199    1.5957   -1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464    1.6754    2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611   -0.0929    2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805    0.4101    2.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7252   -1.5219   -1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707    0.2757   -2.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  6
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
  8 20  1  0
 20  3  1  0
 18  7  1  0
 18 11  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
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  1
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  1
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 19 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

Value	Source
9b-Pimara-7,15-diene	Generator
9Β-pimara-7,15-diene	Generator
3beta-Hydroxy-9beta-pimara-7,15-dien-19,6beta-olide	MeSH

Chemical Formula

C₂₀H₃₂

Average Molecular Weight

272.4681

Monoisotopic Molecular Weight

272.250401024

IUPAC Name

(2S,4aR,4bS,8aR)-2-ethenyl-2,4b,8,8-tetramethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydrophenanthrene

Traditional Name

(4aS,4bR,7S,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene

CAS Registry Number

Not Available

SMILES

CC1(C)CCC[C@]2(C)[C@@H]3CC[C@@](C)(CC3=CC[C@H]12)C=C

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/h6,8,16-17H,1,7,9-14H2,2-5H3/t16-,17-,19+,20-/m1/s1

InChI Key

VCOVNILQQQZROK-IZBJGVDFSA-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

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0301825)

Food

Cereal and cereal product

Cereal

Rice (FooDB: FOOD00125)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.1	ALOGPS
logP	5.88	ChemAxon
logS	-6.3	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	34.24 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
AllCCS	[M+H]+	170.768	32859911
AllCCS	[M+H-H2O]+	167.514	32859911
AllCCS	[M+Na]+	174.658	32859911
AllCCS	[M+NH4]+	173.789	32859911
AllCCS	[M-H]-	180.588	32859911
AllCCS	[M+Na-2H]-	180.941	32859911
AllCCS	[M+HCOO]-	181.462	32859911
DeepCCS	[M-2H]-	210.883	30932474
DeepCCS	[M+Na]+	186.111	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9beta-Pimara-7,15-diene 10V, Positive-QTOF	splash10-00di-0190000000-2c9369f2610ade7d1c09	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9beta-Pimara-7,15-diene 20V, Positive-QTOF	splash10-0kmi-3490000000-64a82201efb74ae68a40	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9beta-Pimara-7,15-diene 40V, Positive-QTOF	splash10-0uxr-6690000000-ef498523dced64335c86	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9beta-Pimara-7,15-diene 10V, Negative-QTOF	splash10-00di-0090000000-bb05f1f12f764f93bfc6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9beta-Pimara-7,15-diene 20V, Negative-QTOF	splash10-00di-0090000000-9a4de9fbb9f495edf1fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9beta-Pimara-7,15-diene 40V, Negative-QTOF	splash10-0a4i-1290000000-e021c7ed79e06c7faffc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9beta-Pimara-7,15-diene 10V, Positive-QTOF	splash10-00di-0190000000-ea0fdf132fd7d0939d17	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9beta-Pimara-7,15-diene 20V, Positive-QTOF	splash10-00di-0980000000-f0e16003da88fa77d413	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9beta-Pimara-7,15-diene 40V, Positive-QTOF	splash10-014i-6900000000-5f4c9c9903a4076170b9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9beta-Pimara-7,15-diene 10V, Negative-QTOF	splash10-00di-0090000000-4c81b77566a3712a2980	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9beta-Pimara-7,15-diene 20V, Negative-QTOF	splash10-00di-0090000000-4c81b77566a3712a2980	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9beta-Pimara-7,15-diene 40V, Negative-QTOF	splash10-00di-0090000000-eb60204294cf0396d752	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB001466

KNApSAcK ID

Not Available

Chemspider ID

167482

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

192993

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

Not Available

Showing metabocard for 9beta-Pimara-7,15-diene (HMDB0301825)

MOL for HMDB0301825 (9beta-Pimara-7,15-diene)

3D MOL for HMDB0301825 (9beta-Pimara-7,15-diene)

3D SDF for HMDB0301825 (9beta-Pimara-7,15-diene)

3D-SDF for HMDB0301825 (9beta-Pimara-7,15-diene)

PDB for HMDB0301825 (9beta-Pimara-7,15-diene)

3D PDB for HMDB0301825 (9beta-Pimara-7,15-diene)

SMILES for HMDB0301825 (9beta-Pimara-7,15-diene)

INCHI for HMDB0301825 (9beta-Pimara-7,15-diene)

Structure for HMDB0301825 (9beta-Pimara-7,15-diene)

3D Structure for HMDB0301825 (9beta-Pimara-7,15-diene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra