| 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 |
 |
| |
|
