CHEBI:189576 - delphinidin-3-glucoside

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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 delphinidin-3-glucoside
ChEBI ID CHEBI:189576
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H21O12.Cl
Net Charge 0
Average Mass 500.840
Monoisotopic Mass 500.07215
InChI InChI=1S/C21H20O12.ClH/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7;/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27);1H/t15-,17-,18+,19-,21-;/m1./s1
InChIKey ZJWIIMLSNZOCBP-BTTVDUMLSA-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(O)=C(O)C(O)=C4)CO
Metabolite of Species Details
Vitis vinifera (NCBI:txid29760) Found in Wine (NCIT:C66822). See: MetaboLights Study
ChEBI Ontology
Outgoing delphinidin-3-glucoside (CHEBI:189576) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name
(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride
Manual Xref Database
145096 ChemSpider
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Registry Number Type Source
6906-38-3 CAS Registry Number ChemIDplus