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Detail Information

Number mr1357
Declustering Potential(DP) 10
Collision Energy(CE) 30
Observed mass(Da) 235.1691
Exact mass(Da) 235.1693
Accurate mass error(ppm) 0.67
Molecular formula C15H22O2
Ionization model
Ret. Time(min) 18.62
Precursor ions(Q1) 235.1691
Product ions(Q3) 179.2
Main fragments 179.2, 91.1, 79.3
Compound Polygodial
Identification putative
class Terpene
Organism Cinnamosma madagascariensis
Reference Harinantenaina et. al (2008)
CV(%) 73.74
H2 0.34
ChEBI_ID CHEBI:8305
Agricola Citation Links
ArrayExpress Database Links
BRAND Names
Beilstein Registry Numbers
BioModels Database Links
CAS Registry Numbers 6754-20-7;;
COMe Database Links
ChEBI ID
ChEBI Name Polygodial;;
Charge
Chinese Abstracts Citation Links
CiteXplore Citation Links
Definition
DrugBank Database Links
Formulae C15H22O2;;
Gmelin Registry Numbers
INN
IUPAC Names
InChI InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3/t12-,13-,15+/m0/s1;;
InChIKey AZJUJOFIHHNCSV-KCQAQPDRSA-N;;
IntAct Database Links
IntEnz Database Links
KEGG COMPOUND Database Links C09712
KEGG DRUG Database Links
KEGG GLYCAN Database Links
LIPID MAPS class Database Links
LIPID MAPS instance Database Links
Last Modified 28 Jul 2014;;
Mass
MolBase Database Links
PDBeChem Database Links
Patent Database Links
PubChem Database Links 223440709;;
PubMed Central Citation Links
PubMed Citation Links
RESID Database Links
Reactome Database Links
Rhea Database Links
SABIO-RK Database Links
SMILES CC1(C)CCC[C@@]2(C)[C@H]1CC=C(C=O)[C@@H]2C=O;;
Secondary ChEBI ID
Star 2;;
Synonyms Polygodial;;
UM-BBD compID Database Links
UniProt Database Links
ChEBI Image