Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:42:12 UTC

Update Date

2022-03-07 02:56:52 UTC

HMDB ID

HMDB0041058

Secondary Accession Numbers

HMDB41058

Metabolite Identification

Common Name

Phytocassane C

Description

Phytocassane C 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 C.

Structure

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

HMDB0041058
     RDKit          3D
Phytocassane C
 53 55  0  0  0  0  0  0  0  0999 V2000
    5.6394    0.7144   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7028    1.0001    0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670    0.3611    0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732    0.9478    1.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096    0.3377    2.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887    0.3222    3.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.2227    1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535   -0.4398   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969   -1.4309   -0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114   -0.9898   -1.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517   -0.5827   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7929   -0.2908   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0881    0.7692   -1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3766   -1.5931   -0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5554   -0.0802    0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    1.1963    0.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097   -0.0034    2.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5557    1.0345    1.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158    1.6793    2.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6231    0.4835    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    1.6464   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8405   -0.8703    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -1.4923   -0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5366    1.3963   -0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7362   -0.0995   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    1.9356    1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0140    1.8451    2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237   -1.2760    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146    0.5151   -0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032   -1.5921   -1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165   -2.4061   -0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410   -0.3012   -2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1177   -1.9318   -1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532   -1.4925    0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0582    1.7953   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4664    0.5931   -2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1517    0.5919   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4809   -1.5322   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0101   -2.4435   -0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898   -1.6545   -2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3696   -0.7827    1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774    1.4327    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1713   -0.9652    2.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1334    0.3889    2.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666    1.8443    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244    2.4784    3.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482    2.4842   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    2.0828    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116    1.4115   -1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333   -1.6374    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335   -2.4386   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5414   -1.8927   -0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973   -0.8461   -1.6484 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  1  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
 15 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
M  END

  Mrv0541 05061312212D          

 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  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041058

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/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/h6,9,11,13,15-18,22-23H,1,7-8,10H2,2-5H3

> <INCHI_KEY>
YQESGDRIAQDEQE-UHFFFAOYSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.4504

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.81657525402693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethenyl-5,7-dihydroxy-1,4b,8,8-tetramethyl-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-4-one

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.764542419333333

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.011394589398492

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.307736680469016

> <JCHEM_PKA_STRONGEST_BASIC>
-2.962373788655767

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
92.32249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethenyl-5,7-dihydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041058
     RDKit          3D
Phytocassane C
 53 55  0  0  0  0  0  0  0  0999 V2000
    5.6394    0.7144   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7028    1.0001    0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670    0.3611    0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732    0.9478    1.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096    0.3377    2.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887    0.3222    3.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.2227    1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535   -0.4398   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969   -1.4309   -0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114   -0.9898   -1.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517   -0.5827   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7929   -0.2908   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0881    0.7692   -1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3766   -1.5931   -0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5554   -0.0802    0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    1.1963    0.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097   -0.0034    2.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5557    1.0345    1.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158    1.6793    2.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6231    0.4835    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    1.6464   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8405   -0.8703    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -1.4923   -0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5366    1.3963   -0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7362   -0.0995   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    1.9356    1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0140    1.8451    2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237   -1.2760    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146    0.5151   -0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032   -1.5921   -1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165   -2.4061   -0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410   -0.3012   -2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1177   -1.9318   -1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532   -1.4925    0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0582    1.7953   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4664    0.5931   -2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1517    0.5919   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4809   -1.5322   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0101   -2.4435   -0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898   -1.6545   -2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3696   -0.7827    1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774    1.4327    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1713   -0.9652    2.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1334    0.3889    2.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666    1.8443    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244    2.4784    3.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482    2.4842   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    2.0828    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116    1.4115   -1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333   -1.6374    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335   -2.4386   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5414   -1.8927   -0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973   -0.8461   -1.6484 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  1  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
 15 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  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    HMDB0041058
HETATM    1  C1  UNL     1       5.639   0.714  -0.323  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.703   1.000   0.521  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.467   0.361   0.859  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.673   0.948   1.836  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.410   0.338   2.214  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.089   0.322   3.419  1.00  0.00           O  
HETATM    7  C6  UNL     1       0.591  -0.223   1.157  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.454  -0.440  -0.118  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.797  -1.431  -0.999  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.611  -0.990  -1.350  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.352  -0.583  -0.132  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.793  -0.291  -0.365  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.088   0.769  -1.375  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.377  -1.593  -0.953  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.555  -0.080   0.916  1.00  0.00           C  
HETATM   16  O2  UNL     1      -4.157   1.196   0.828  1.00  0.00           O  
HETATM   17  C15 UNL     1      -2.610  -0.003   2.097  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.556   1.035   1.706  1.00  0.00           C  
HETATM   19  O3  UNL     1      -1.016   1.679   2.783  1.00  0.00           O  
HETATM   20  C17 UNL     1      -0.623   0.484   0.696  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.191   1.646  -0.186  1.00  0.00           C  
HETATM   22  C19 UNL     1       2.841  -0.870   0.355  1.00  0.00           C  
HETATM   23  C20 UNL     1       3.556  -1.492  -0.769  1.00  0.00           C  
HETATM   24  H1  UNL     1       6.537   1.396  -0.403  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.736  -0.099  -1.007  1.00  0.00           H  
HETATM   26  H3  UNL     1       4.908   1.936   1.096  1.00  0.00           H  
HETATM   27  H4  UNL     1       3.014   1.845   2.299  1.00  0.00           H  
HETATM   28  H5  UNL     1       0.324  -1.276   1.460  1.00  0.00           H  
HETATM   29  H6  UNL     1       1.615   0.515  -0.655  1.00  0.00           H  
HETATM   30  H7  UNL     1       1.403  -1.592  -1.917  1.00  0.00           H  
HETATM   31  H8  UNL     1       0.716  -2.406  -0.478  1.00  0.00           H  
HETATM   32  H9  UNL     1      -0.641  -0.301  -2.197  1.00  0.00           H  
HETATM   33  H10 UNL     1      -1.118  -1.932  -1.721  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.353  -1.493   0.549  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.058   1.795  -1.028  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.466   0.593  -2.280  1.00  0.00           H  
HETATM   37  H14 UNL     1      -4.152   0.592  -1.716  1.00  0.00           H  
HETATM   38  H15 UNL     1      -4.481  -1.532  -0.789  1.00  0.00           H  
HETATM   39  H16 UNL     1      -3.010  -2.444  -0.370  1.00  0.00           H  
HETATM   40  H17 UNL     1      -3.190  -1.655  -2.029  1.00  0.00           H  
HETATM   41  H18 UNL     1      -4.370  -0.783   1.092  1.00  0.00           H  
HETATM   42  H19 UNL     1      -4.377   1.433   1.784  1.00  0.00           H  
HETATM   43  H20 UNL     1      -2.171  -0.965   2.369  1.00  0.00           H  
HETATM   44  H21 UNL     1      -3.133   0.389   2.989  1.00  0.00           H  
HETATM   45  H22 UNL     1      -2.167   1.844   1.190  1.00  0.00           H  
HETATM   46  H23 UNL     1      -1.524   2.478   3.090  1.00  0.00           H  
HETATM   47  H24 UNL     1      -0.948   2.484  -0.119  1.00  0.00           H  
HETATM   48  H25 UNL     1       0.722   2.083   0.282  1.00  0.00           H  
HETATM   49  H26 UNL     1      -0.112   1.411  -1.237  1.00  0.00           H  
HETATM   50  H27 UNL     1       2.733  -1.637   1.175  1.00  0.00           H  
HETATM   51  H28 UNL     1       3.034  -2.439  -1.132  1.00  0.00           H  
HETATM   52  H29 UNL     1       4.541  -1.893  -0.438  1.00  0.00           H  
HETATM   53  H30 UNL     1       3.697  -0.846  -1.648  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   17   41
CONECT   16   42
CONECT   17   18   43   44
CONECT   18   19   20   45
CONECT   19   46
CONECT   20   21
CONECT   21   47   48   49
CONECT   22   23   50
CONECT   23   51   52   53
END

HMDB0041058
     RDKit          3D
Phytocassane C
 53 55  0  0  0  0  0  0  0  0999 V2000
    5.6394    0.7144   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7028    1.0001    0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670    0.3611    0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732    0.9478    1.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096    0.3377    2.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887    0.3222    3.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.2227    1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535   -0.4398   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969   -1.4309   -0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114   -0.9898   -1.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517   -0.5827   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7929   -0.2908   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0881    0.7692   -1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3766   -1.5931   -0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5554   -0.0802    0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    1.1963    0.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097   -0.0034    2.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5557    1.0345    1.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158    1.6793    2.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6231    0.4835    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    1.6464   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8405   -0.8703    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -1.4923   -0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5366    1.3963   -0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7362   -0.0995   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    1.9356    1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0140    1.8451    2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237   -1.2760    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146    0.5151   -0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032   -1.5921   -1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165   -2.4061   -0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410   -0.3012   -2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1177   -1.9318   -1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532   -1.4925    0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0582    1.7953   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4664    0.5931   -2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1517    0.5919   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4809   -1.5322   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0101   -2.4435   -0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898   -1.6545   -2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3696   -0.7827    1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774    1.4327    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1713   -0.9652    2.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1334    0.3889    2.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666    1.8443    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244    2.4784    3.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482    2.4842   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    2.0828    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116    1.4115   -1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333   -1.6374    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335   -2.4386   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5414   -1.8927   -0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973   -0.8461   -1.6484 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  1  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
 15 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₃

Average Molecular Weight

318.4504

Monoisotopic Molecular Weight

318.219494826

IUPAC Name

2-ethenyl-5,7-dihydroxy-1,4b,8,8-tetramethyl-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-4-one

Traditional Name

2-ethenyl-5,7-dihydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one

CAS Registry Number

166547-23-5

SMILES

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

InChI Identifier

InChI=1S/C20H30O3/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/h6,9,11,13,15-18,22-23H,1,7-8,10H2,2-5H3

InChI Key

YQESGDRIAQDEQE-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
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: HMDB0041058)

Source

Endogenous

Endogenous (HMDB: HMDB0041058)

Plant

Poaceae (HMDB: HMDB0041058)

Animal

Animal (HMDB: HMDB0041058)

Exogenous

Food

Food (HMDB: HMDB0041058)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Rice (FooDB: FOOD00125)

Cereals and cereal products (FooDB: FOOD00858)

Exogenous (HMDB: HMDB0041058)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0041058)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0041058)

Lipid metabolism pathway (HMDB: HMDB0041058)

Cellular process

Cell signaling (HMDB: HMDB0041058)

Biochemical process

Lipid transport (HMDB: HMDB0041058)

Role

Biological role

Energy source (HMDB: HMDB0041058)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041058)

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	0.12 g/L	ALOGPS
logP	2.61	ALOGPS
logP	2.76	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	14.31	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	92.32 m³·mol⁻¹	ChemAxon
Polarizability	36.82 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]+	174.801	31661259
DarkChem	[M-H]-	170.096	31661259
DeepCCS	[M+H]+	178.558	30932474
DeepCCS	[M-H]-	176.2	30932474
DeepCCS	[M-2H]-	210.121	30932474
DeepCCS	[M+Na]+	185.625	30932474
AllCCS	[M+H]+	179.0	32859911
AllCCS	[M+H-H2O]+	176.0	32859911
AllCCS	[M+NH4]+	181.8	32859911
AllCCS	[M+Na]+	182.6	32859911
AllCCS	[M-H]-	184.7	32859911
AllCCS	[M+Na-2H]-	185.2	32859911
AllCCS	[M+HCOO]-	185.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phytocassane C	CC1C2CCC3C(C)(C)C(O)CC(O)C3(C)C2C(=O)C=C1C=C	3416.0	Standard polar	33892256
Phytocassane C	CC1C2CCC3C(C)(C)C(O)CC(O)C3(C)C2C(=O)C=C1C=C	2469.0	Standard non polar	33892256
Phytocassane C	CC1C2CCC3C(C)(C)C(O)CC(O)C3(C)C2C(=O)C=C1C=C	2805.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phytocassane C,1TMS,isomer #1	C=CC1=CC(=O)C2C(CCC3C(C)(C)C(O[Si](C)(C)C)CC(O)C23C)C1C	2814.3	Semi standard non polar	33892256
Phytocassane C,1TMS,isomer #2	C=CC1=CC(=O)C2C(CCC3C(C)(C)C(O)CC(O[Si](C)(C)C)C23C)C1C	2792.3	Semi standard non polar	33892256
Phytocassane C,1TMS,isomer #3	C=CC1=CC(O[Si](C)(C)C)=C2C(CCC3C(C)(C)C(O)CC(O)C23C)C1C	2763.7	Semi standard non polar	33892256
Phytocassane C,2TMS,isomer #1	C=CC1=CC(=O)C2C(CCC3C(C)(C)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C23C)C1C	2798.8	Semi standard non polar	33892256
Phytocassane C,2TMS,isomer #2	C=CC1=CC(O[Si](C)(C)C)=C2C(CCC3C(C)(C)C(O[Si](C)(C)C)CC(O)C23C)C1C	2782.6	Semi standard non polar	33892256
Phytocassane C,2TMS,isomer #3	C=CC1=CC(O[Si](C)(C)C)=C2C(CCC3C(C)(C)C(O)CC(O[Si](C)(C)C)C23C)C1C	2758.7	Semi standard non polar	33892256
Phytocassane C,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	2756.0	Semi standard non polar	33892256
Phytocassane C,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	2684.5	Standard non polar	33892256
Phytocassane C,1TBDMS,isomer #1	C=CC1=CC(=O)C2C(CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)CC(O)C23C)C1C	3041.1	Semi standard non polar	33892256
Phytocassane C,1TBDMS,isomer #2	C=CC1=CC(=O)C2C(CCC3C(C)(C)C(O)CC(O[Si](C)(C)C(C)(C)C)C23C)C1C	3024.8	Semi standard non polar	33892256
Phytocassane C,1TBDMS,isomer #3	C=CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(CCC3C(C)(C)C(O)CC(O)C23C)C1C	3021.0	Semi standard non polar	33892256
Phytocassane C,2TBDMS,isomer #1	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	3269.2	Semi standard non polar	33892256
Phytocassane C,2TBDMS,isomer #2	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	3248.9	Semi standard non polar	33892256
Phytocassane C,2TBDMS,isomer #3	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	3214.2	Semi standard non polar	33892256
Phytocassane C,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	3454.0	Semi standard non polar	33892256
Phytocassane C,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	3422.5	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 C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ff0-0392000000-a8d822d7d2d444d61c4b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytocassane C GC-MS (2 TMS) - 70eV, Positive	splash10-0002-3038900000-af4e077e6e484aa9cf1f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytocassane C 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 C 10V, Positive-QTOF	splash10-0ue9-0039000000-51a4cab4cd414fb741fb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytocassane C 20V, Positive-QTOF	splash10-0ue9-4195000000-5c4242d132a96994bac5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytocassane C 40V, Positive-QTOF	splash10-0f8m-9570000000-e2e08a06913ad26664c6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytocassane C 10V, Negative-QTOF	splash10-014i-0059000000-b53a87f43e75e36509de	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytocassane C 20V, Negative-QTOF	splash10-014j-0098000000-e36621f016b35a7354f9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytocassane C 40V, Negative-QTOF	splash10-0f7a-0192000000-ad013d4e9baa00ce7aae	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytocassane C 10V, Positive-QTOF	splash10-014i-0029000000-067b0b04d836b8ce04ad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytocassane C 20V, Positive-QTOF	splash10-0udi-1192000000-ffbac82c731cae51d59b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytocassane C 40V, Positive-QTOF	splash10-0udr-3490000000-3a34c6f7ff80e9d56b39	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytocassane C 10V, Negative-QTOF	splash10-014i-0009000000-062ad2a35e11d303cf23	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytocassane C 20V, Negative-QTOF	splash10-014i-0039000000-015b6cd10afc170b138c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytocassane C 40V, Negative-QTOF	splash10-0gbi-0195000000-4c92a65292e0d46bdeda	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB020932

KNApSAcK ID

C00034142

Chemspider ID

24785459

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85101333

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 C (HMDB0041058)

MOL for HMDB0041058 (Phytocassane C)

3D MOL for HMDB0041058 (Phytocassane C)

3D SDF for HMDB0041058 (Phytocassane C)

3D-SDF for HMDB0041058 (Phytocassane C)

PDB for HMDB0041058 (Phytocassane C)

3D PDB for HMDB0041058 (Phytocassane C)

SMILES for HMDB0041058 (Phytocassane C)

INCHI for HMDB0041058 (Phytocassane C)

Structure for HMDB0041058 (Phytocassane C)

3D Structure for HMDB0041058 (Phytocassane C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra