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CHEBI:187822 - 5-Carboxypyranocyanidin 3-O-(6''-O-malonyl-beta-glucopyranoside)

Default Structure
ChEBI IDCHEBI:187822
ChEBI Name5-Carboxypyranocyanidin 3-O-(6''-O-malonyl-beta-glucopyranoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H23O16
Net Charge+1
Average Mass603.465
Monoisotopic Mass603.09806
SMILESO=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(=[OH+])cc4oc(C(=O)O)cc2c43)C(O)C(O)[C@@H]1O
InChIInChI=1S/C27H22O16/c28-10-4-14-20-11(6-16(40-14)26(37)38)25(24(41-15(20)5-10)9-1-2-12(29)13(30)3-9)43-27-23(36)22(35)21(34)17(42-27)8-39-19(33)7-18(31)32/h1-6,17,21-23,27,29-30,34-36H,7-8H2,(H,31,32)(H,37,38)/p+1/t17-,21-,22?,23?,27+/m1/s1
InChIKeyWOPWNOJYYBVZSF-BDBZDMETSA-O
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
5-Carboxypyranocyanidin 3-O-(6''-O-malonyl-beta-glucopyranoside) (CHEBI:187822) is a flavonoids (CHEBI:72544)
5-Carboxypyranocyanidin 3-O-(6''-O-malonyl-beta-glucopyranoside) (CHEBI:187822) is a glycoside (CHEBI:24400)
IUPAC Name 
[7-carboxy-4-[(2S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(3,4-dihydroxyphenyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium
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