CHEBI:185379 - Petunidin 3-(6''-malonylglucoside)

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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 Petunidin 3-(6''-malonylglucoside)
ChEBI ID CHEBI:185379
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H25O15
Net Charge +1
Average Mass 565.459
Monoisotopic Mass 565.11880
InChI InChI=1S/C25H24O15/c1-36-15-3-9(2-13(28)20(15)32)24-16(6-11-12(27)4-10(26)5-14(11)38-24)39-25-23(35)22(34)21(33)17(40-25)8-37-19(31)7-18(29)30/h2-6,17,21-23,25,33-35H,7-8H2,1H3,(H4-,26,27,28,29,30,32)/p+1/t17?,21-,22?,23?,25-/m1/s1
InChIKey IAXXCVQRJLGMLV-FYICTSTQSA-O
SMILES O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)COC(=O)CC(O)=O
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing Petunidin 3-(6''-malonylglucoside) (CHEBI:185379) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name
3-[[(3S,6S)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Manual Xrefs Databases
24842404 ChemSpider
LMPK12010357 LIPID MAPS
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