CHEBI:169780 - Proanthocyanidin A1

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Proanthocyanidin A1
ChEBI ID CHEBI:169780
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H24O12
Net Charge 0
Average Mass 576.510
Monoisotopic Mass 576.12678
InChI InChI=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
InChIKey NSEWTSAADLNHNH-TXZJYACMSA-N
SMILES O1[C@@]2(OC=3C([C@@]([C@H]2O)(C4=C1C=C(O)C5=C4O[C@@H]([C@@H](O)C5)C6=CC(O)=C(O)C=C6)[H])=C(O)C=C(O)C3)C7=CC(O)=C(O)C=C7
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xrefs Databases
8048665 ChemSpider
HMDB0037656 HMDB
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