Detail Information

Number mr1185
Declustering Potential(DP) 50
Collision Energy(CE) 30
Observed mass(Da) 317.2108
Exact mass(Da) 317.2111
Accurate mass error(ppm) 1.02
Molecular formula C20H28O3
Ionization model
Ret. Time(min) 17.00
Precursor ions(Q1) 317.2108
Product ions(Q3) 299.2
Main fragments 299.2, 281.2
Compound Phytocassane E
Identification putative
class Terpene
Organism Oryza sativa
Reference Peters et. al (2006)
CV(%) 138.75
H2 0.66
Agricola Citation Links
ArrayExpress Database Links
Beilstein Registry Numbers
BioModels Database Links
CAS Registry Numbers
COMe Database Links
ChEBI Name (+)-phytocassane E;;
Charge 0;;
Chinese Abstracts Citation Links
CiteXplore Citation Links
Definition A diterpenoid that is podocarp-12-ene-3,11-dione carrying additional hydroxy, vinyl and methyl substituents at positions 1, 12 and 13 respectively.;;
DrugBank Database Links
Formulae C20H28O3;;
Gmelin Registry Numbers
IUPAC Names (4R,4aS,4bS,8R,8aS,10aR)-7-ethenyl-4-hydroxy-1,1,4a,8-tetramethyl-1,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-2,5-dione;;
InChI 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/t11-,13-,15-,17+,18+,20+/m0/s1;;
IntAct Database Links
IntEnz Database Links
KEGG COMPOUND Database Links
KEGG DRUG Database Links
KEGG GLYCAN Database Links
LIPID MAPS class Database Links
LIPID MAPS instance Database Links
Last Modified 01 Mar 2013;;
Mass 316.43450;;
MolBase Database Links
PDBeChem Database Links
Patent Database Links
PubChem Database Links 162012237;;
PubMed Central Citation Links
PubMed Citation Links
RESID Database Links
Reactome Database Links
Rhea Database Links
SABIO-RK Database Links
SMILES [H][C@@]12CC[C@@]3([H])C(C)(C)C(=O)C[C@@H](O)[C@]3(C)[C@@]1([H])C(=O)C=C(C=C)[C@@H]2C;;
Secondary ChEBI ID
Star 3;;
Synonyms phytocassane E;;1beta-hydroxy-12,15-cassadiene-3,11-dione;;(4R,4aS,4bS,8R,8aS,10aR)-4-hydroxy-1,1,4a,8-tetramethyl-7-vinyl-1,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-2,5-dione;;
UM-BBD compID Database Links
UniProt Database Links
ChEBI Image