| Number |
qtl-m0682 |
| Declustering Potential(DP) |
30 |
| Collision Energy(CE) |
30 |
| Observed mass(Da) |
549.3059 |
| Exact mass(Da) |
549.3058 |
| Accurate mass error(ppm) |
0.17 |
| Molecular formula |
C30H44O9 |
| Ionization model |
|
| Ret. Time(min) |
|
| Precursor ions(Q1) |
549.3 |
| Product ions(Q3) |
283.3 |
| Main fragments |
283.3, 531.3, 201.2, 187.3, 95.2 |
| Compound |
Cymarin |
| Identification |
putative |
| class |
Terpene |
| Organism |
|
| Reference |
Harborne et. al (1999) |
| CV(%) |
|
| H2 |
|
| ChEBI_ID |
CHEBI:4037 |
| Agricola Citation Links |
|
| ArrayExpress Database Links |
|
| BRAND Names |
|
| Beilstein Registry Numbers |
|
| BioModels Database Links |
|
| CAS Registry Numbers |
508-77-0;; |
| COMe Database Links |
|
| ChEBI ID |
|
| ChEBI Name |
Cymarin;; |
| Charge |
|
| Chinese Abstracts Citation Links |
|
| CiteXplore Citation Links |
|
| Definition |
|
| DrugBank Database Links |
|
| Formulae |
C30H44O9;; |
| Gmelin Registry Numbers |
|
| INN |
|
| IUPAC Names |
|
| InChI |
InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3/t17-,19+,20-,21+,22-,23+,25+,26-,27-,28+,29+,30+/m1/s1;; |
| InChIKey |
XQCGNURMLWFQJR-ZNDDOCHDSA-N;; |
| IntAct Database Links |
|
| IntEnz Database Links |
|
| KEGG COMPOUND Database Links |
C08859 |
| 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 |
223439427;; |
| PubMed Central Citation Links |
|
| PubMed Citation Links |
|
| RESID Database Links |
|
| Reactome Database Links |
|
| Rhea Database Links |
|
| SABIO-RK Database Links |
|
| SMILES |
CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)O[C@H](C)[C@H]1O;; |
| Secondary ChEBI ID |
|
| Star |
2;; |
| Synonyms |
Strophanthidin 3-O-beta-D-cymaroside;;Cymarin;; |
| UM-BBD compID Database Links |
|
| UniProt Database Links |
|
| ChEBI Image |
 |
| |
|
