DeepMet

Record Information
HMDB Status	expected
Creation Date	2024-02-20 23:35:39 UTC
Update Date	2025-03-21 17:57:03 UTC
HMDB ID	HMDB0031458
Metabolite Identification
DeepMet ID	DMID00005365
Name	Cyanidin 3-rutinoside
Frequency	999.8
Structure
Chemical Formula	C₂₇H₃₁O₁₅+
Molecular Mass	595.1657
SMILES	CC1OC(OCC2OC(Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)C(O)C(O)C2O)C(O)C(O)C1O
InChI Key	USNPULRDBDVJAO-UHFFFAOYSA-O
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	flavonoids
Subclass	flavonoid glycosides
Direct Parent	anthocyanidin-3-o-glycosides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids acetals anthocyanidins benzene and substituted derivatives flavonoid-3-o-glycosides heteroaromatic compounds hydrocarbon derivatives monosaccharides organic cations oxacyclic compounds oxanes secondary alcohols
Substituents	monocyclic benzene moiety 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid monosaccharide anthocyanidin-3-o-glycoside saccharide acetal aromatic heteropolycyclic compound flavonoid-3-o-glycoside anthocyanidin organic cation oxane organoheterocyclic compound alcohol benzopyran heteroaromatic compound 5-hydroxyflavonoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid oxacycle organic oxygen compound 7-hydroxyflavonoid secondary alcohol 4'-hydroxyflavonoid phenol hydrocarbon derivative benzenoid organooxygen compound

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