| Number |
qtl-m0986 |
| Declustering Potential(DP) |
10 |
| Collision Energy(CE) |
40 |
| Observed mass(Da) |
213.1485 |
| Exact mass(Da) |
212.1485 |
| Accurate mass error(ppm) |
0.1 |
| Molecular formula |
C12H20O3 |
| Ionization model |
|
| Ret. Time(min) |
|
| Precursor ions(Q1) |
213.2 |
| Product ions(Q3) |
79.1 |
| Main fragments |
79.1, 91.3, 80.9, 93.1 |
| Compound |
Cucurbic acid |
| Identification |
putative |
| class |
Others |
| Organism |
|
| Reference |
Francis et. al (1999) |
| CV(%) |
|
| H2 |
|
| ChEBI_ID |
CHEBI:18446 |
| Agricola Citation Links |
|
| ArrayExpress Database Links |
|
| BRAND Names |
|
| Beilstein Registry Numbers |
5477675;; |
| BioModels Database Links |
|
| CAS Registry Numbers |
58240-50-9;; |
| COMe Database Links |
|
| ChEBI ID |
|
| ChEBI Name |
(+)-cucurbic acid;; |
| Charge |
0;; |
| Chinese Abstracts Citation Links |
|
| CiteXplore Citation Links |
|
| Definition |
|
| DrugBank Database Links |
|
| Formulae |
C12H20O3;; |
| Gmelin Registry Numbers |
|
| INN |
|
| IUPAC Names |
{(1R,2S,3S)-3-hydroxy-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid;; |
| InChI |
InChI=1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-11,13H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10+,11+/m1/s1;; |
| InChIKey |
LYSGIJUGUGJIPS-UOMVISFLSA-N;; |
| IntAct Database Links |
|
| IntEnz Database Links |
|
| KEGG COMPOUND Database Links |
C08482 |
| KEGG DRUG Database Links |
|
| KEGG GLYCAN Database Links |
|
| LIPID MAPS class Database Links |
|
| LIPID MAPS instance Database Links |
|
| Last Modified |
28 Jul 2014;; |
| Mass |
212.28540;; |
| MolBase Database Links |
|
| PDBeChem Database Links |
|
| Patent Database Links |
|
| PubChem Database Links |
58106752;; |
| PubMed Central Citation Links |
|
| PubMed Citation Links |
|
| RESID Database Links |
|
| Reactome Database Links |
|
| Rhea Database Links |
|
| SABIO-RK Database Links |
|
| SMILES |
CC\C=C/C[C@@H]1[C@@H](O)CC[C@@H]1CC(O)=O;; |
| Secondary ChEBI ID |
|
| Star |
3;; |
| Synonyms |
(3R,6S,7S)-cucurbic acid;; |
| UM-BBD compID Database Links |
|
| UniProt Database Links |
|
| ChEBI Image |
 |
| |
|
