| 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 |
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| UniProt Database Links |
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| ChEBI Image |
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