CHEBI:188136 - Peonidin 3-glucoside-5-(6''-acetylglucoside)

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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 Peonidin 3-glucoside-5-(6''-acetylglucoside)
ChEBI ID CHEBI:188136
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)29(47-21)44-17-7-13(33)6-16-14(17)8-19(28(43-16)12-3-4-15(34)18(5-12)41-2)45-30-26(39)24(37)22(35)20(9-31)46-30/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 VVZKXWGDULSESF-QXQVUWIBSA-O
SMILES O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=CC(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=C([O+]=C3C=C(O)C2)C5=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 3-glucoside-5-(6''-acetylglucoside) (CHEBI:188136) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name
[(3S,4S,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxyoxan-2-yl]methyl acetate
Manual Xrefs Databases
24842307 ChemSpider
LMPK12010260 LIPID MAPS
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