CHEBI:180741 - Malvidin 3-galactoside

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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 Malvidin 3-galactoside
ChEBI ID CHEBI:180741
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C23H25O12.Cl
Net Charge 0
Average Mass 528.890
Monoisotopic Mass 528.10345
InChI InChI=1S/C23H24O12.ClH/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23;/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27);1H/t17-,19+,20+,21-,23-;/m1./s1
InChIKey YDIKCZBMBPOGFT-PWUSVEHZSA-N
SMILES [Cl-].O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)CO
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood serum (BTO:0000133). See: MetaboLights Study
Homo sapiens (NCBI:txid9606) Found in blood serum (BTO:0000133). See: MetaboLights Study
Homo sapiens (NCBI:txid9606) Found in blood serum (BTO:0000133). See: MetaboLights Study
ChEBI Ontology
Outgoing Malvidin 3-galactoside (CHEBI:180741) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name
(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride
Manual Xref Database
85201 ChemSpider
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Registry Number Type Source
30113-37-2 CAS Registry Number ChemIDplus