| Number |
qtl-m2107 |
| Declustering Potential(DP) |
|
| Collision Energy(CE) |
|
| Observed mass(Da) |
|
| Exact mass(Da) |
|
| Accurate mass error(ppm) |
|
| Molecular formula |
|
| Ionization model |
|
| Ret. Time(min) |
|
| Precursor ions(Q1) |
579 |
| Product ions(Q3) |
409 |
| Main fragments |
|
| Compound |
Procyanidin B1 |
| Identification |
putative |
| class |
Anthocyanin |
| Organism |
|
| Reference |
|
| CV(%) |
|
| H2 |
|
| ChEBI_ID |
CHEBI:75633 |
| Agricola Citation Links |
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| ArrayExpress Database Links |
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| BRAND Names |
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| Beilstein Registry Numbers |
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| BioModels Database Links |
|
| CAS Registry Numbers |
82262-99-5;; |
| COMe Database Links |
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| ChEBI ID |
|
| ChEBI Name |
procyanidin B1;; |
| Charge |
0;; |
| Chinese Abstracts Citation Links |
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| CiteXplore Citation Links |
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| Definition |
A proanthocyanidin consisting of ()-epicatechin and (+)-catechin units joined by a bond between positions 4 and 8' respectively in a beta-configuration.. Procyanidin B1 can be found in Cinnamomum verum (Ceylon cinnam |
| DrugBank Database Links |
|
| Formulae |
C30H26O12;; |
| Gmelin Registry Numbers |
|
| INN |
|
| IUPAC Names |
(2R,2'R,3R,3'S,4R)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol;; |
| InChI |
InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28+,29+/m0/s1;; |
| InChIKey |
XFZJEEAOWLFHDH-UKWJTHFESA-N;; |
| IntAct Database Links |
|
| IntEnz Database Links |
|
| KEGG COMPOUND Database Links |
C10221 |
| KEGG DRUG Database Links |
|
| KEGG GLYCAN Database Links |
|
| LIPID MAPS class Database Links |
|
| LIPID MAPS instance Database Links |
LMPK12030001;; |
| Last Modified |
04 Aug 2014;; |
| Mass |
578.52020;; |
| MolBase Database Links |
|
| PDBeChem Database Links |
|
| Patent Database Links |
|
| PubChem Database Links |
170474201;; |
| PubMed Central Citation Links |
|
| PubMed Citation Links |
24250715;;23993614;;22473647;;22227333;;21405989;; |
| RESID Database Links |
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| Reactome Database Links |
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| Rhea Database Links |
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| SABIO-RK Database Links |
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| SMILES |
O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1;; |
| Secondary ChEBI ID |
|
| Star |
3;; |
| Synonyms |
Procyanidin dimer B1;;Proanthocyanidin B1;;Epicatechin-(4beta->8)-ent-epicatechin;;Epicatechin(4beta->8)catechin;;Endotelon;;EC-(4b,8)-C;; |
| UM-BBD compID Database Links |
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| UniProt Database Links |
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| ChEBI Image |
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