CHEBI:188132 - Peonidin acetyl 3,5-diglucoside

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 Peonidin acetyl 3,5-diglucoside
ChEBI ID CHEBI:188132
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H35O17
Net Charge +1
Average Mass 667.592
Monoisotopic Mass 667.18688
InChI InChI=1S/C30H34O17/c1-11(32)42-10-21-23(36)25(38)27(40)30(47-21)45-19-8-14-16(43-28(19)12-3-4-15(34)18(5-12)41-2)6-13(33)7-17(14)44-29-26(39)24(37)22(35)20(9-31)46-29/h3-8,20-27,29-31,35-40H,9-10H2,1-2H3,(H-,33,34)/p+1/t20?,21?,22-,23-,24+,25?,26?,27?,29-,30-/m1/s1
InChIKey KOJLDSZARRTMAS-AUEIVSKPSA-O
SMILES O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C=C3C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(OC)=C(O)C=C5)COC(=O)C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). See: MetaboLights Study
ChEBI Ontology
Outgoing Peonidin acetyl 3,5-diglucoside (CHEBI:188132) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name
[(3S,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methyl acetate
Manual Xrefs Databases
24842295 ChemSpider
LMPK12010248 LIPID MAPS
View more database links