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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:23 UTC

Update Date

2022-03-07 02:53:06 UTC

HMDB ID

HMDB0031773

Secondary Accession Numbers

HMDB31773

Metabolite Identification

Common Name

Phytocassane E

Description

Phytocassane E 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. Based on a literature review a small amount of articles have been published on Phytocassane E.

Structure

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

HMDB0031773
     RDKit          3D
Phytocassane E
 51 53  0  0  0  0  0  0  0  0999 V2000
    5.1501    1.2458   -1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4664    1.2321   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506    0.4893    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6007    0.5174    1.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702   -0.2522    1.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -0.3722    2.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614   -0.8391    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479   -0.1061   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105    1.3677   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519    1.6428    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792    0.4918   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251    0.7825    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0667    1.3934    1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740    1.7249   -1.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4508   -0.5184   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5859   -0.5803    0.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561   -1.6239   -0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3854   -1.9197   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726   -3.0838    0.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229   -0.7878    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686   -1.0043    1.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628   -0.3589   -0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9643   -1.8068   -0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    0.6767   -2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    1.8269   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    1.8362    0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125    1.1304    2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9624   -1.9010    0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919   -0.5530   -1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7585    1.9779   -0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308    1.7107   -1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233    2.5736   -0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068    1.7264    1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764    0.3044   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312    1.9582    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8774    2.1656    1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5359    0.6704    2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2779    1.7134   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919    2.7466   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323    1.2882   -2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656   -1.4600   -2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3765   -2.5463   -0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693   -1.9988   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494   -3.4464    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157   -1.4367    1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780   -1.8291    2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -0.1448    2.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541   -0.1963   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9753   -1.9254    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650   -2.5320   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281   -1.9703   -0.7809 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  1  0
 22  3  1  0
 20  7  1  0
 20 11  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
M  END

  Mrv0541 05061306072D          

 23 25  0  0  0  0            999 V2000
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    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
    0.3020    1.1270    0.0000 C   0  0  0  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
    4.0145    0.4125    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
    2.7770    1.1270    0.0000 C   0  0  0  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
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    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
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  8  7  1  0  0  0  0
 11  2  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 15  8  1  0  0  0  0
 16 10  1  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20  5  1  0  0  0  0
 20 15  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 14  2  0  0  0  0
 22 16  2  0  0  0  0
 23 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031773

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2CCC3C(C)(C)C(=O)CC(O)C3(C)C2C(=O)C=C1C=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-6-12-9-14(21)18-13(11(12)2)7-8-15-19(3,4)16(22)10-17(23)20(15,18)5/h6,9,11,13,15,17-18,23H,1,7-8,10H2,2-5H3

> <INCHI_KEY>
MMRGGLJWHXYKLZ-UHFFFAOYSA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.4345

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.067262225926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-ethenyl-4-hydroxy-1,1,4a,8-tetramethyl-1,2,3,4,4a,4b,5,8,8a,9,10,10a-dodecahydrophenanthrene-2,5-dione

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
3.556771591000001

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.536692698731876

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.487205530087063

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0214018918583303

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
91.38979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-ethenyl-4-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031773
     RDKit          3D
Phytocassane E
 51 53  0  0  0  0  0  0  0  0999 V2000
    5.1501    1.2458   -1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4664    1.2321   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506    0.4893    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6007    0.5174    1.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702   -0.2522    1.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -0.3722    2.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614   -0.8391    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479   -0.1061   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105    1.3677   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519    1.6428    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792    0.4918   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251    0.7825    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0667    1.3934    1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740    1.7249   -1.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4508   -0.5184   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5859   -0.5803    0.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561   -1.6239   -0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3854   -1.9197   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726   -3.0838    0.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229   -0.7878    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686   -1.0043    1.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628   -0.3589   -0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9643   -1.8068   -0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    0.6767   -2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    1.8269   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    1.8362    0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125    1.1304    2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9624   -1.9010    0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919   -0.5530   -1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7585    1.9779   -0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308    1.7107   -1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233    2.5736   -0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068    1.7264    1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764    0.3044   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312    1.9582    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8774    2.1656    1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5359    0.6704    2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2779    1.7134   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919    2.7466   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323    1.2882   -2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656   -1.4600   -2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3765   -2.5463   -0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693   -1.9988   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494   -3.4464    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157   -1.4367    1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780   -1.8291    2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -0.1448    2.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541   -0.1963   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9753   -1.9254    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650   -2.5320   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281   -1.9703   -0.7809 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  1  0
 22  3  1  0
 20  7  1  0
 20 11  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  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       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.831  -2.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.883  -1.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.414   3.437   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.874   3.437   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   11                                                            
CONECT    3   19                                                            
CONECT    4   19                                                            
CONECT    5   20                                                            
CONECT    6    1   12                                                       
CONECT    7    8   13                                                       
CONECT    8    7   15                                                       
CONECT    9   12   14                                                       
CONECT   10   16   17                                                       
CONECT   11    2   12   13                                                  
CONECT   12    6    9   11                                                  
CONECT   13    7   11   18                                                  
CONECT   14    9   18   21                                                  
CONECT   15    8   19   20                                                  
CONECT   16   10   19   22                                                  
CONECT   17   10   20   23                                                  
CONECT   18   13   14   20                                                  
CONECT   19    3    4   15   16                                             
CONECT   20    5   15   17   18                                             
CONECT   21   14                                                            
CONECT   22   16                                                            
CONECT   23   17                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0031773
HETATM    1  C1  UNL     1       5.150   1.246  -1.164  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.466   1.232  -0.056  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.251   0.489   0.192  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.601   0.517   1.347  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.370  -0.252   1.555  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.974  -0.372   2.735  1.00  0.00           O  
HETATM    7  C6  UNL     1       0.661  -0.839   0.426  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.148  -0.106  -0.833  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.910   1.368  -0.743  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.352   1.643   0.088  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.279   0.492  -0.201  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.725   0.782   0.021  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.067   1.393   1.329  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.174   1.725  -1.100  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.451  -0.518  -0.228  1.00  0.00           C  
HETATM   16  O2  UNL     1      -4.586  -0.580   0.159  1.00  0.00           O  
HETATM   17  C15 UNL     1      -2.756  -1.624  -0.913  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.385  -1.920  -0.417  1.00  0.00           C  
HETATM   19  O3  UNL     1      -1.273  -3.084   0.313  1.00  0.00           O  
HETATM   20  C17 UNL     1      -0.823  -0.788   0.458  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.369  -1.004   1.821  1.00  0.00           C  
HETATM   22  C19 UNL     1       2.663  -0.359  -0.869  1.00  0.00           C  
HETATM   23  C20 UNL     1       2.964  -1.807  -0.458  1.00  0.00           C  
HETATM   24  H1  UNL     1       4.849   0.677  -2.025  1.00  0.00           H  
HETATM   25  H2  UNL     1       6.061   1.827  -1.290  1.00  0.00           H  
HETATM   26  H3  UNL     1       4.823   1.836   0.797  1.00  0.00           H  
HETATM   27  H4  UNL     1       3.012   1.130   2.131  1.00  0.00           H  
HETATM   28  H5  UNL     1       0.962  -1.901   0.331  1.00  0.00           H  
HETATM   29  H6  UNL     1       0.692  -0.553  -1.744  1.00  0.00           H  
HETATM   30  H7  UNL     1       1.759   1.978  -0.444  1.00  0.00           H  
HETATM   31  H8  UNL     1       0.631   1.711  -1.783  1.00  0.00           H  
HETATM   32  H9  UNL     1      -0.823   2.574  -0.266  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.107   1.726   1.157  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.176   0.304  -1.315  1.00  0.00           H  
HETATM   35  H12 UNL     1      -2.231   1.958   1.791  1.00  0.00           H  
HETATM   36  H13 UNL     1      -3.877   2.166   1.173  1.00  0.00           H  
HETATM   37  H14 UNL     1      -3.536   0.670   2.058  1.00  0.00           H  
HETATM   38  H15 UNL     1      -4.278   1.713  -1.081  1.00  0.00           H  
HETATM   39  H16 UNL     1      -2.792   2.747  -0.945  1.00  0.00           H  
HETATM   40  H17 UNL     1      -2.832   1.288  -2.055  1.00  0.00           H  
HETATM   41  H18 UNL     1      -2.766  -1.460  -2.025  1.00  0.00           H  
HETATM   42  H19 UNL     1      -3.376  -2.546  -0.761  1.00  0.00           H  
HETATM   43  H20 UNL     1      -0.669  -1.999  -1.275  1.00  0.00           H  
HETATM   44  H21 UNL     1      -2.149  -3.446   0.526  1.00  0.00           H  
HETATM   45  H22 UNL     1      -2.416  -1.437   1.806  1.00  0.00           H  
HETATM   46  H23 UNL     1      -0.778  -1.829   2.296  1.00  0.00           H  
HETATM   47  H24 UNL     1      -1.323  -0.145   2.501  1.00  0.00           H  
HETATM   48  H25 UNL     1       3.054  -0.196  -1.872  1.00  0.00           H  
HETATM   49  H26 UNL     1       2.975  -1.925   0.641  1.00  0.00           H  
HETATM   50  H27 UNL     1       2.365  -2.532  -1.004  1.00  0.00           H  
HETATM   51  H28 UNL     1       4.028  -1.970  -0.781  1.00  0.00           H  
CONECT    1    2    2   24   25
CONECT    2    3   26
CONECT    3    4    4   22
CONECT    4    5   27
CONECT    5    6    6    7
CONECT    7    8   20   28
CONECT    8    9   22   29
CONECT    9   10   30   31
CONECT   10   11   32   33
CONECT   11   12   20   34
CONECT   12   13   14   15
CONECT   13   35   36   37
CONECT   14   38   39   40
CONECT   15   16   16   17
CONECT   17   18   41   42
CONECT   18   19   20   43
CONECT   19   44
CONECT   20   21
CONECT   21   45   46   47
CONECT   22   23   48
CONECT   23   49   50   51
END

HMDB0031773
     RDKit          3D
Phytocassane E
 51 53  0  0  0  0  0  0  0  0999 V2000
    5.1501    1.2458   -1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4664    1.2321   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506    0.4893    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6007    0.5174    1.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702   -0.2522    1.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -0.3722    2.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614   -0.8391    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479   -0.1061   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105    1.3677   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519    1.6428    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792    0.4918   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251    0.7825    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0667    1.3934    1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740    1.7249   -1.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4508   -0.5184   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5859   -0.5803    0.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561   -1.6239   -0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3854   -1.9197   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726   -3.0838    0.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229   -0.7878    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686   -1.0043    1.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628   -0.3589   -0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9643   -1.8068   -0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    0.6767   -2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    1.8269   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    1.8362    0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125    1.1304    2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9624   -1.9010    0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919   -0.5530   -1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7585    1.9779   -0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308    1.7107   -1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233    2.5736   -0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068    1.7264    1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764    0.3044   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312    1.9582    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8774    2.1656    1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5359    0.6704    2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2779    1.7134   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919    2.7466   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323    1.2882   -2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656   -1.4600   -2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3765   -2.5463   -0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693   -1.9988   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494   -3.4464    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157   -1.4367    1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780   -1.8291    2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -0.1448    2.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541   -0.1963   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9753   -1.9254    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650   -2.5320   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281   -1.9703   -0.7809 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  1  0
 22  3  1  0
 20  7  1  0
 20 11  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Hydroxy-12,15-cassadiene-3,11-dione	HMDB
Phytocassane el	HMDB

Chemical Formula

C₂₀H₂₈O₃

Average Molecular Weight

316.4345

Monoisotopic Molecular Weight

316.203844762

IUPAC Name

7-ethenyl-4-hydroxy-1,1,4a,8-tetramethyl-1,2,3,4,4a,4b,5,8,8a,9,10,10a-dodecahydrophenanthrene-2,5-dione

Traditional Name

7-ethenyl-4-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione

CAS Registry Number

181524-78-7

SMILES

CC1C2CCC3C(C)(C)C(=O)CC(O)C3(C)C2C(=O)C=C1C=C

InChI Identifier

InChI=1S/C20H28O3/c1-6-12-9-14(21)18-13(11(12)2)7-8-15-19(3,4)16(22)10-17(23)20(15,18)5/h6,9,11,13,15,17-18,23H,1,7-8,10H2,2-5H3

InChI Key

MMRGGLJWHXYKLZ-UHFFFAOYSA-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
Cyclohexenone
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031773)

Source

Endogenous

Endogenous (HMDB: HMDB0031773)

Plant

Poaceae (HMDB: HMDB0031773)

Animal

Animal (HMDB: HMDB0031773)

Exogenous

Food

Food (HMDB: HMDB0031773)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Rice (FooDB: FOOD00125)

Cereals and cereal products (FooDB: FOOD00858)

Exogenous (HMDB: HMDB0031773)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031773)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031773)

Lipid metabolism pathway (HMDB: HMDB0031773)

Cellular process

Cell signaling (HMDB: HMDB0031773)

Biochemical process

Lipid transport (HMDB: HMDB0031773)

Role

Biological role

Energy source (HMDB: HMDB0031773)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031773)

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	0.047 g/L	ALOGPS
logP	2.31	ALOGPS
logP	3.56	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	14.49	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	91.39 m³·mol⁻¹	ChemAxon
Polarizability	36.07 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	175.233	31661259
DarkChem	[M-H]-	170.263	31661259
DeepCCS	[M+H]+	179.282	30932474
DeepCCS	[M-H]-	176.924	30932474
DeepCCS	[M-2H]-	210.921	30932474
DeepCCS	[M+Na]+	186.633	30932474
AllCCS	[M+H]+	177.3	32859911
AllCCS	[M+H-H2O]+	174.3	32859911
AllCCS	[M+NH4]+	180.2	32859911
AllCCS	[M+Na]+	181.0	32859911
AllCCS	[M-H]-	184.6	32859911
AllCCS	[M+Na-2H]-	185.0	32859911
AllCCS	[M+HCOO]-	185.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phytocassane E	CC1C2CCC3C(C)(C)C(=O)CC(O)C3(C)C2C(=O)C=C1C=C	3250.3	Standard polar	33892256
Phytocassane E	CC1C2CCC3C(C)(C)C(=O)CC(O)C3(C)C2C(=O)C=C1C=C	2435.4	Standard non polar	33892256
Phytocassane E	CC1C2CCC3C(C)(C)C(=O)CC(O)C3(C)C2C(=O)C=C1C=C	2715.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phytocassane E,1TMS,isomer #1	C=CC1=CC(=O)C2C(CCC3C(C)(C)C(=O)CC(O[Si](C)(C)C)C23C)C1C	2780.2	Semi standard non polar	33892256
Phytocassane E,1TMS,isomer #2	C=CC1=CC(O[Si](C)(C)C)=C2C(CCC3C(C)(C)C(=O)CC(O)C23C)C1C	2756.1	Semi standard non polar	33892256
Phytocassane E,1TMS,isomer #3	C=CC1=CC(=O)C2C(CCC3C(C)(C)C(O[Si](C)(C)C)=CC(O)C23C)C1C	2764.5	Semi standard non polar	33892256
Phytocassane E,2TMS,isomer #1	C=CC1=CC(O[Si](C)(C)C)=C2C(CCC3C(C)(C)C(=O)CC(O[Si](C)(C)C)C23C)C1C	2742.1	Semi standard non polar	33892256
Phytocassane E,2TMS,isomer #1	C=CC1=CC(O[Si](C)(C)C)=C2C(CCC3C(C)(C)C(=O)CC(O[Si](C)(C)C)C23C)C1C	2625.0	Standard non polar	33892256
Phytocassane E,2TMS,isomer #2	C=CC1=CC(=O)C2C(CCC3C(C)(C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C23C)C1C	2800.7	Semi standard non polar	33892256
Phytocassane E,2TMS,isomer #2	C=CC1=CC(=O)C2C(CCC3C(C)(C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C23C)C1C	2491.9	Standard non polar	33892256
Phytocassane E,2TMS,isomer #3	C=CC1=CC(O[Si](C)(C)C)=C2C(CCC3C(C)(C)C(O[Si](C)(C)C)=CC(O)C23C)C1C	2728.2	Semi standard non polar	33892256
Phytocassane E,2TMS,isomer #3	C=CC1=CC(O[Si](C)(C)C)=C2C(CCC3C(C)(C)C(O[Si](C)(C)C)=CC(O)C23C)C1C	2501.6	Standard non polar	33892256
Phytocassane E,3TMS,isomer #1	C=CC1=CC(O[Si](C)(C)C)=C2C(CCC3C(C)(C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C23C)C1C	2709.7	Semi standard non polar	33892256
Phytocassane E,3TMS,isomer #1	C=CC1=CC(O[Si](C)(C)C)=C2C(CCC3C(C)(C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C23C)C1C	2576.5	Standard non polar	33892256
Phytocassane E,1TBDMS,isomer #1	C=CC1=CC(=O)C2C(CCC3C(C)(C)C(=O)CC(O[Si](C)(C)C(C)(C)C)C23C)C1C	3009.7	Semi standard non polar	33892256
Phytocassane E,1TBDMS,isomer #2	C=CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(CCC3C(C)(C)C(=O)CC(O)C23C)C1C	3003.4	Semi standard non polar	33892256
Phytocassane E,1TBDMS,isomer #3	C=CC1=CC(=O)C2C(CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC(O)C23C)C1C	3012.9	Semi standard non polar	33892256
Phytocassane E,2TBDMS,isomer #1	C=CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(CCC3C(C)(C)C(=O)CC(O[Si](C)(C)C(C)(C)C)C23C)C1C	3220.1	Semi standard non polar	33892256
Phytocassane E,2TBDMS,isomer #1	C=CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(CCC3C(C)(C)C(=O)CC(O[Si](C)(C)C(C)(C)C)C23C)C1C	3126.4	Standard non polar	33892256
Phytocassane E,2TBDMS,isomer #2	C=CC1=CC(=O)C2C(CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C23C)C1C	3287.8	Semi standard non polar	33892256
Phytocassane E,2TBDMS,isomer #2	C=CC1=CC(=O)C2C(CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C23C)C1C	2913.4	Standard non polar	33892256
Phytocassane E,2TBDMS,isomer #3	C=CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC(O)C23C)C1C	3216.6	Semi standard non polar	33892256
Phytocassane E,2TBDMS,isomer #3	C=CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC(O)C23C)C1C	2925.7	Standard non polar	33892256
Phytocassane E,3TBDMS,isomer #1	C=CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C23C)C1C	3412.1	Semi standard non polar	33892256
Phytocassane E,3TBDMS,isomer #1	C=CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C23C)C1C	3147.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phytocassane E GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0290000000-1504615e0568b6851ad0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytocassane E GC-MS (1 TMS) - 70eV, Positive	splash10-00di-3179000000-2b9304d14c9c5be05ff2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytocassane E 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 - Phytocassane E 10V, Positive-QTOF	splash10-00kb-0094000000-ca63bc12e900bfc96489	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytocassane E 20V, Positive-QTOF	splash10-00l2-4191000000-c32630ad11ad40cce352	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytocassane E 40V, Positive-QTOF	splash10-0ktf-9560000000-d3207563f423d01ede6d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytocassane E 10V, Negative-QTOF	splash10-014i-0049000000-836ad912495562b9e330	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytocassane E 20V, Negative-QTOF	splash10-014j-0089000000-b28ac718d4919e1b6cd5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytocassane E 40V, Negative-QTOF	splash10-0gdm-4090000000-9687a421b76f7e17707a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytocassane E 10V, Positive-QTOF	splash10-014i-0039000000-850e0d4acf6805f7a678	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytocassane E 20V, Positive-QTOF	splash10-0frb-1191000000-de79e6cbdae406811efd	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytocassane E 40V, Positive-QTOF	splash10-0udi-3590000000-22bf6d1b80098070a9c1	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytocassane E 10V, Negative-QTOF	splash10-014i-0009000000-d337ec43015bf5d00be6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytocassane E 20V, Negative-QTOF	splash10-014i-0079000000-98d3ff273b95e8562812	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytocassane E 40V, Negative-QTOF	splash10-0gvt-1292000000-a5d9a27bd03ee4b06156	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB008446

KNApSAcK ID

C00034144

Chemspider ID

24784973

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85169423

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 Phytocassane E (HMDB0031773)

MOL for HMDB0031773 (Phytocassane E)

3D MOL for HMDB0031773 (Phytocassane E)

3D SDF for HMDB0031773 (Phytocassane E)

3D-SDF for HMDB0031773 (Phytocassane E)

PDB for HMDB0031773 (Phytocassane E)

3D PDB for HMDB0031773 (Phytocassane E)

SMILES for HMDB0031773 (Phytocassane E)

INCHI for HMDB0031773 (Phytocassane E)

Structure for HMDB0031773 (Phytocassane E)

3D Structure for HMDB0031773 (Phytocassane E)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra