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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 06:31:44 UTC

Update Date

2021-09-23 06:31:44 UTC

HMDB ID

HMDB0302095

Secondary Accession Numbers

None

Metabolite Identification

Common Name

ent-Cassa-12,15-diene

Description

Ent-cassa-12,15-diene is a member of the class of compounds known as isocopalane and spongiane diterpenoids. Isocopalane and spongiane diterpenoids are diterpenoids with a structure based on the isocopalane (Tetradecahydro-1,1,4a,7,8,8a-hexamethylphenanthrene) or the 15,16-epoxyisocopalane skeleton. Thus, ent-cassa-12,15-diene is considered to be an isoprenoid lipid molecule. Ent-cassa-12,15-diene can be found in rice, which makes ent-cassa-12,15-diene a potential biomarker for the consumption of this food product.

Structure

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

HMDB0302095
     RDKit          3D
ent-Cassa-12,15-diene
 52 54  0  0  0  0  0  0  0  0999 V2000
    5.4238    0.2096    1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192    0.9455    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742    0.5941   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    1.5959   -0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4721    1.2479   -1.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304    0.7200   -0.5259 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2467   -0.5870   -0.0663 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8308   -0.7471    1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870   -1.0035    1.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498    0.1623    0.6479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8353    0.1409    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084    1.2242    1.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486   -1.1841    1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438    0.2694   -0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991    1.3268   -1.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724    1.6867   -1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031    0.4810   -0.7506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0008   -0.6240   -1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016   -0.6824   -0.3558 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3441   -1.8661    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3576    0.6666    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374   -0.8259    1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9874    2.0022    0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916    2.5605   -1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130    0.4989   -2.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    2.1499   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7579    1.4298    0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7599   -1.4573   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402   -1.6030    1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387    0.2173    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245   -1.0554    2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7902   -1.9522    0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270    1.0673    1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744    2.0390    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963    1.7173    2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1751    0.8380    2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3692   -1.2856    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594   -1.1540    2.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8258   -2.0500    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6196    0.5217   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6017   -0.7410   -1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5988    2.2723   -1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979    1.0773   -2.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081    2.5092   -0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1017    2.0352   -2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -0.7724   -2.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516   -0.3583   -2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460   -1.5974   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7411   -0.9703   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393   -2.7359    0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671   -2.1328   -0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3240   -1.8887    1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
  7 19  1  0
 19 20  1  0
 19  3  1  0
 17  6  1  0
 17 10  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  1
  7 28  1  6
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  1
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 13 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
 18 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  6
 20 50  1  0
 20 51  1  0
 20 52  1  0
M  END


  Mrv0541 02241221112D          

 20 22  0  0  1  0            999 V2000
   -2.2539   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.5395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0164   -1.5395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6039   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -1.5395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2211   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582   -1.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874   -2.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    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  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 17  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  7 20  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0302095

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H]1[C@H]2CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2CC=C1C=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32/c1-6-15-8-10-17-16(14(15)2)9-11-18-19(3,4)12-7-13-20(17,18)5/h6,8,14,16-18H,1,7,9-13H2,2-5H3/t14-,16-,17-,18-,20+/m1/s1

> <INCHI_KEY>
JQPDOKGAOXSRJD-SVEODPQUSA-N

> <FORMULA>
C20H32

> <MOLECULAR_WEIGHT>
272.4681

> <EXACT_MASS>
272.250401024

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.92704055832539

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,4bR,8S,8aR,10aR)-7-ethenyl-1,1,4a,8-tetramethyl-1,2,3,4,4a,4b,5,8,8a,9,10,10a-dodecahydrophenanthrene

> <ALOGPS_LOGP>
6.04

> <JCHEM_LOGP>
5.862463956333334

> <ALOGPS_LOGS>
-6.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
88.69109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ent-cassa-12,15-diene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302095
     RDKit          3D
ent-Cassa-12,15-diene
 52 54  0  0  0  0  0  0  0  0999 V2000
    5.4238    0.2096    1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192    0.9455    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742    0.5941   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    1.5959   -0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4721    1.2479   -1.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304    0.7200   -0.5259 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2467   -0.5870   -0.0663 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8308   -0.7471    1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870   -1.0035    1.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498    0.1623    0.6479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8353    0.1409    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084    1.2242    1.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486   -1.1841    1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438    0.2694   -0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991    1.3268   -1.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724    1.6867   -1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031    0.4810   -0.7506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0008   -0.6240   -1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016   -0.6824   -0.3558 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3441   -1.8661    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3576    0.6666    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374   -0.8259    1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9874    2.0022    0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916    2.5605   -1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130    0.4989   -2.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    2.1499   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7579    1.4298    0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7599   -1.4573   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402   -1.6030    1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387    0.2173    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245   -1.0554    2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7902   -1.9522    0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270    1.0673    1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744    2.0390    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963    1.7173    2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1751    0.8380    2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3692   -1.2856    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594   -1.1540    2.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8258   -2.0500    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6196    0.5217   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6017   -0.7410   -1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5988    2.2723   -1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979    1.0773   -2.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081    2.5092   -0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1017    2.0352   -2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -0.7724   -2.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516   -0.3583   -2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460   -1.5974   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7411   -0.9703   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393   -2.7359    0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671   -2.1328   -0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3240   -1.8887    1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
  7 19  1  0
 19 20  1  0
 19  3  1  0
 17  6  1  0
 17 10  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  1
  7 28  1  6
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  1
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 13 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
 18 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  6
 20 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      -4.207  -4.207   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.437  -2.874   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.897  -2.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.127  -4.207   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.413  -4.207   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.183  -2.874   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.413  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.127  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.897  -0.206   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.437  -0.206   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.207  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.747  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.517  -2.874   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.183  -0.206   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.723  -0.206   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.493  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.723  -2.874   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.029  -3.690   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.776  -4.413   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.357  -0.206   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   17                                                  
CONECT    7    6    8   14   20                                             
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    7   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    6   18   19                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    7                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0302095
HETATM    1  C1  UNL     1       5.424   0.210   1.053  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.619   0.946   0.342  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.374   0.594  -0.301  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.759   1.596  -0.976  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.472   1.248  -1.639  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.630   0.720  -0.526  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.247  -0.587  -0.066  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.831  -0.747   1.369  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.687  -1.003   1.300  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.350   0.162   0.648  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.835   0.141   0.705  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.408   1.224   1.630  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.249  -1.184   1.345  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.544   0.269  -0.601  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.999   1.327  -1.496  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.572   1.687  -1.235  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.803   0.481  -0.751  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.001  -0.624  -1.725  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.702  -0.682  -0.356  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.344  -1.866   0.301  1.00  0.00           C  
HETATM   21  H1  UNL     1       6.358   0.667   1.475  1.00  0.00           H  
HETATM   22  H2  UNL     1       5.337  -0.826   1.322  1.00  0.00           H  
HETATM   23  H3  UNL     1       4.987   2.002   0.239  1.00  0.00           H  
HETATM   24  H4  UNL     1       3.192   2.561  -1.012  1.00  0.00           H  
HETATM   25  H5  UNL     1       1.713   0.499  -2.416  1.00  0.00           H  
HETATM   26  H6  UNL     1       1.012   2.150  -2.103  1.00  0.00           H  
HETATM   27  H7  UNL     1       0.758   1.430   0.348  1.00  0.00           H  
HETATM   28  H8  UNL     1       0.760  -1.457  -0.592  1.00  0.00           H  
HETATM   29  H9  UNL     1       1.340  -1.603   1.857  1.00  0.00           H  
HETATM   30  H10 UNL     1       1.039   0.217   1.888  1.00  0.00           H  
HETATM   31  H11 UNL     1      -1.025  -1.055   2.334  1.00  0.00           H  
HETATM   32  H12 UNL     1      -0.790  -1.952   0.742  1.00  0.00           H  
HETATM   33  H13 UNL     1      -1.027   1.067   1.253  1.00  0.00           H  
HETATM   34  H14 UNL     1      -3.874   2.039   1.018  1.00  0.00           H  
HETATM   35  H15 UNL     1      -2.596   1.717   2.204  1.00  0.00           H  
HETATM   36  H16 UNL     1      -4.175   0.838   2.298  1.00  0.00           H  
HETATM   37  H17 UNL     1      -4.369  -1.286   1.253  1.00  0.00           H  
HETATM   38  H18 UNL     1      -3.059  -1.154   2.439  1.00  0.00           H  
HETATM   39  H19 UNL     1      -2.826  -2.050   0.837  1.00  0.00           H  
HETATM   40  H20 UNL     1      -4.620   0.522  -0.357  1.00  0.00           H  
HETATM   41  H21 UNL     1      -3.602  -0.741  -1.057  1.00  0.00           H  
HETATM   42  H22 UNL     1      -3.599   2.272  -1.337  1.00  0.00           H  
HETATM   43  H23 UNL     1      -3.198   1.077  -2.579  1.00  0.00           H  
HETATM   44  H24 UNL     1      -1.508   2.509  -0.465  1.00  0.00           H  
HETATM   45  H25 UNL     1      -1.102   2.035  -2.162  1.00  0.00           H  
HETATM   46  H26 UNL     1      -0.054  -0.772  -2.327  1.00  0.00           H  
HETATM   47  H27 UNL     1      -1.752  -0.358  -2.529  1.00  0.00           H  
HETATM   48  H28 UNL     1      -1.246  -1.597  -1.297  1.00  0.00           H  
HETATM   49  H29 UNL     1       2.741  -0.970  -1.482  1.00  0.00           H  
HETATM   50  H30 UNL     1       2.639  -2.736   0.011  1.00  0.00           H  
HETATM   51  H31 UNL     1       4.267  -2.133  -0.213  1.00  0.00           H  
HETATM   52  H32 UNL     1       3.324  -1.889   1.386  1.00  0.00           H  
CONECT    1    2    2   21   22
CONECT    2    3   23
CONECT    3    4    4   19
CONECT    4    5   24
CONECT    5    6   25   26
CONECT    6    7   17   27
CONECT    7    8   19   28
CONECT    8    9   29   30
CONECT    9   10   31   32
CONECT   10   11   17   33
CONECT   11   12   13   14
CONECT   12   34   35   36
CONECT   13   37   38   39
CONECT   14   15   40   41
CONECT   15   16   42   43
CONECT   16   17   44   45
CONECT   17   18
CONECT   18   46   47   48
CONECT   19   20   49
CONECT   20   50   51   52
END

HMDB0302095
     RDKit          3D
ent-Cassa-12,15-diene
 52 54  0  0  0  0  0  0  0  0999 V2000
    5.4238    0.2096    1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192    0.9455    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742    0.5941   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    1.5959   -0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4721    1.2479   -1.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304    0.7200   -0.5259 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2467   -0.5870   -0.0663 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8308   -0.7471    1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870   -1.0035    1.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498    0.1623    0.6479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8353    0.1409    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084    1.2242    1.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486   -1.1841    1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438    0.2694   -0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991    1.3268   -1.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724    1.6867   -1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031    0.4810   -0.7506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0008   -0.6240   -1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016   -0.6824   -0.3558 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3441   -1.8661    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3576    0.6666    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374   -0.8259    1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9874    2.0022    0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916    2.5605   -1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130    0.4989   -2.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    2.1499   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7579    1.4298    0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7599   -1.4573   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402   -1.6030    1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387    0.2173    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245   -1.0554    2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7902   -1.9522    0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270    1.0673    1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744    2.0390    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963    1.7173    2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1751    0.8380    2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3692   -1.2856    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594   -1.1540    2.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8258   -2.0500    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6196    0.5217   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6017   -0.7410   -1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5988    2.2723   -1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979    1.0773   -2.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081    2.5092   -0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1017    2.0352   -2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -0.7724   -2.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516   -0.3583   -2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460   -1.5974   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7411   -0.9703   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393   -2.7359    0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671   -2.1328   -0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3240   -1.8887    1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
  7 19  1  0
 19 20  1  0
 19  3  1  0
 17  6  1  0
 17 10  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  1
  7 28  1  6
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  1
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 13 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
 18 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  6
 20 50  1  0
 20 51  1  0
 20 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5beta,8alpha,9beta,10alpha,14beta-14-Methyl-13-vinylpodocarp-12-ene	ChEBI
5b,8a,9b,10a,14b-14-Methyl-13-vinylpodocarp-12-ene	Generator
5Β,8α,9β,10α,14β-14-methyl-13-vinylpodocarp-12-ene	Generator

Chemical Formula

C₂₀H₃₂

Average Molecular Weight

272.4681

Monoisotopic Molecular Weight

272.250401024

IUPAC Name

(4aS,4bR,8S,8aR,10aR)-7-ethenyl-1,1,4a,8-tetramethyl-1,2,3,4,4a,4b,5,8,8a,9,10,10a-dodecahydrophenanthrene

Traditional Name

ent-cassa-12,15-diene

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H]2CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2CC=C1C=C

InChI Identifier

InChI=1S/C20H32/c1-6-15-8-10-17-16(14(15)2)9-11-18-19(3,4)12-7-13-20(17,18)5/h6,8,14,16-18H,1,7,9-13H2,2-5H3/t14-,16-,17-,18-,20+/m1/s1

InChI Key

JQPDOKGAOXSRJD-SVEODPQUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isocopalane and spongiane diterpenoids. These are diterpenoids with a structure based on the isocopalane (Tetradecahydro-1,1,4a,7,8,8a-hexamethylphenanthrene) or the 15,16-epoxyisocopalane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Isocopalane and spongiane diterpenoids

Alternative Parents

Substituents

Isocopalane diterpenoid
Phenanthrene
Hydrophenanthrene
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

diterpene (CHEBI:50060 )
Podocarpane diterpenoids (LMPR0104120001 )

Ontology

Not Available

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	6.04	ALOGPS
logP	5.86	ChemAxon
logS	-6.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	88.69 m³·mol⁻¹	ChemAxon
Polarizability	34.93 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]+	169.467	32859911
AllCCS	[M+H-H2O]+	166.147	32859911
AllCCS	[M+Na]+	173.434	32859911
AllCCS	[M+NH4]+	172.548	32859911
AllCCS	[M-H]-	179.921	32859911
AllCCS	[M+Na-2H]-	180.34	32859911
AllCCS	[M+HCOO]-	180.935	32859911
DeepCCS	[M+H]+	175.206	30932474
DeepCCS	[M-H]-	172.848	30932474
DeepCCS	[M-2H]-	207.187	30932474
DeepCCS	[M+Na]+	182.088	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 - ent-Cassa-12,15-diene 10V, Positive-QTOF	splash10-00di-0190000000-6618513bc113b08f5684	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-Cassa-12,15-diene 20V, Positive-QTOF	splash10-0kmi-3390000000-9bc9e9584eb47efb620e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-Cassa-12,15-diene 40V, Positive-QTOF	splash10-0pba-4490000000-93badee2e55941f14387	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-Cassa-12,15-diene 10V, Negative-QTOF	splash10-00di-0090000000-b7e8228351f454064185	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-Cassa-12,15-diene 20V, Negative-QTOF	splash10-00di-0090000000-bb3db667b09d7fec0f0d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-Cassa-12,15-diene 40V, Negative-QTOF	splash10-0a4i-1190000000-de23becf72c7eaf6450b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-Cassa-12,15-diene 10V, Positive-QTOF	splash10-00di-0090000000-688159a63b93e25ca311	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-Cassa-12,15-diene 20V, Positive-QTOF	splash10-00su-4970000000-a5dcafb3c6165822eba5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-Cassa-12,15-diene 40V, Positive-QTOF	splash10-00pl-9610000000-fa5c37d574602526d6ab	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-Cassa-12,15-diene 10V, Negative-QTOF	splash10-00di-0090000000-4c81b77566a3712a2980	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-Cassa-12,15-diene 20V, Negative-QTOF	splash10-00di-0090000000-4c81b77566a3712a2980	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-Cassa-12,15-diene 40V, Negative-QTOF	splash10-00xr-0090000000-4f6acc1e39b7ae30f78d	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11471283

PDB ID

Not Available

ChEBI ID

50060

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 ent-Cassa-12,15-diene (HMDB0302095)

MOL for HMDB0302095 (ent-Cassa-12,15-diene)

3D MOL for HMDB0302095 (ent-Cassa-12,15-diene)

3D SDF for HMDB0302095 (ent-Cassa-12,15-diene)

3D-SDF for HMDB0302095 (ent-Cassa-12,15-diene)

PDB for HMDB0302095 (ent-Cassa-12,15-diene)

3D PDB for HMDB0302095 (ent-Cassa-12,15-diene)

SMILES for HMDB0302095 (ent-Cassa-12,15-diene)

INCHI for HMDB0302095 (ent-Cassa-12,15-diene)

Structure for HMDB0302095 (ent-Cassa-12,15-diene)

3D Structure for HMDB0302095 (ent-Cassa-12,15-diene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra