Detail Information

Number mr1286
Declustering Potential(DP) 50
Collision Energy(CE) 30
Observed mass(Da) 279.2319
Exact mass(Da) 279.2319
Accurate mass error(ppm) 0.16
Molecular formula C18H30O2
Ionization model
Ret. Time(min) 18.49
Precursor ions(Q1) 279.2319
Product ions(Q3) 95.1
Main fragments 95.1, 123.1, 109.1, 81.1
Compound Punicic acid
Identification putative
class Fatty acid
Organism Punica granatum
Reference Harborne et. al (1999)
CV(%) 287.84
H2 0.43
ChEBI_ID CHEBI:8638
Agricola Citation Links
ArrayExpress Database Links
BRAND Names
Beilstein Registry Numbers 1726550;;
BioModels Database Links
CAS Registry Numbers 544-72-9;;
COMe Database Links
ChEBI ID
ChEBI Name (9Z,11E,13Z)-octadecatrienoic acid;;
Charge 0;;
Chinese Abstracts Citation Links
CiteXplore Citation Links
Definition A 9,11,13-octadecatrienoic acid having its double bonds in cis, trans and cis configurations, respectively. It has been isolated from pomegranate (Punica granatum).;;
DrugBank Database Links
Formulae C18H30O2;;
Gmelin Registry Numbers
INN
IUPAC Names (9Z,11E,13Z)-octadeca-9,11,13-trienoic acid;;
InChI InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5-,8-7+,10-9-;;
InChIKey CUXYLFPMQMFGPL-BGDVVUGTSA-N;;
IntAct Database Links
IntEnz Database Links
KEGG COMPOUND Database Links C08364
KEGG DRUG Database Links
KEGG GLYCAN Database Links
LIPID MAPS class Database Links
LIPID MAPS instance Database Links LMFA01030146;;
Last Modified 09 Nov 2015;;
Mass 278.42960;;
MolBase Database Links
PDBeChem Database Links
Patent Database Links EP1685834;;
PubChem Database Links 24712459;;
PubMed Central Citation Links
PubMed Citation Links 19649246;;15744587;;15533261;;
RESID Database Links
Reactome Database Links
Rhea Database Links
SABIO-RK Database Links
SMILES CCCC\C=C/C=C/C=C\CCCCCCCC(O)=O;;
Secondary ChEBI ID
Star 3;;
Synonyms trichosanic acid;;octadeca-9c,11t,13c-trienoic acid;;cis-9,trans-11,cis-13-Octadecatrienoic acid;;Trichosanic acid;;Punicic acid;;Octadeca-9c,11t,13c-triensaeure;;C18:3 n-5 cis, 7 trans, 9 cis;;9cis,11trans,13cis-octadecatrienoic acid;;9c,11t,13c-linoleni
UM-BBD compID Database Links
UniProt Database Links
ChEBI Image