| Number |
fl-m0740 |
| Declustering Potential(DP) |
|
| Collision Energy(CE) |
|
| Observed mass(Da) |
595.1653 |
| Exact mass(Da) |
595.1657 |
| Accurate mass error(ppm) |
|
| Molecular formula |
C27H31O15 |
| Ionization model |
|
| Ret. Time(min) |
|
| Precursor ions(Q1) |
|
| Product ions(Q3) |
|
| Main fragments |
287.1, 415.1, 397.1, 153.1 |
| Compound |
Cyanidin 3-O-rutinoside |
| Identification |
standard |
| class |
|
| Organism |
Vaccinium corymbosum |
| Reference |
Borges G et. al (2009) |
| CV(%) |
|
| H2 |
|
| ChEBI_ID |
CHEBI:58546 |
| Agricola Citation Links |
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| ArrayExpress Database Links |
|
| BRAND Names |
|
| Beilstein Registry Numbers |
|
| BioModels Database Links |
|
| CAS Registry Numbers |
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| COMe Database Links |
|
| ChEBI ID |
|
| ChEBI Name |
cyanidin 3-O-rutinoside betaine;; |
| Charge |
0;; |
| Chinese Abstracts Citation Links |
|
| CiteXplore Citation Links |
|
| Definition |
An oxonium betaine that is the conjugate base of cyanidin 3-O-rutinoside, arising from selective deprotonation of the 5-hydroxy group on the chromene ring; major species at pH 7.3.;; |
| DrugBank Database Links |
|
| Formulae |
C27H30O15;; |
| Gmelin Registry Numbers |
|
| INN |
|
| IUPAC Names |
3-{[6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxychromenium-5-olate;; |
| InChI |
InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1;; |
| InChIKey |
USNPULRDBDVJAO-FXCAAIILSA-N;; |
| IntAct Database Links |
|
| IntEnz Database Links |
EC 2.4.1.116;; |
| KEGG COMPOUND Database Links |
|
| KEGG DRUG Database Links |
|
| KEGG GLYCAN Database Links |
|
| LIPID MAPS class Database Links |
|
| LIPID MAPS instance Database Links |
|
| Last Modified |
07 May 2015;; |
| Mass |
594.51810;; |
| MolBase Database Links |
|
| PDBeChem Database Links |
|
| Patent Database Links |
|
| PubChem Database Links |
92741452;; |
| PubMed Central Citation Links |
|
| PubMed Citation Links |
|
| RESID Database Links |
|
| Reactome Database Links |
|
| Rhea Database Links |
RHEA:12144;; |
| SABIO-RK Database Links |
|
| SMILES |
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O;; |
| Secondary ChEBI ID |
|
| Star |
3;; |
| Synonyms |
cyanidin 3-O-rutinoside;; |
| UM-BBD compID Database Links |
|
| UniProt Database Links |
Q767C8;; |
| ChEBI Image |
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