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CHEBI:169780 - Proanthocyanidin A1

ChEBI IDCHEBI:169780
ChEBI NameProanthocyanidin A1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H24O12
Net Charge0
Average Mass576.510
Monoisotopic Mass576.12678
SMILES[H][C@@]12c3c(O)cc(O)cc3O[C@@](c3ccc(O)c(O)c3)(Oc3cc(O)c4c(c31)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C4)[C@@H]2O
InChIInChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26+,27+,29+,30-/m0/s1
InChIKeyNSEWTSAADLNHNH-TXZJYACMSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Proanthocyanidin A1 (CHEBI:169780) is a flavonoid oligomer (CHEBI:72720)
IUPAC Name 
(1R,5R,6S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
Manual XrefsDatabases
HMDB0037656HMDB
8048665ChemSpider