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CHEBI:169851 - 5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside

ChEBI IDCHEBI:169851
ChEBI Name5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H21O12
Net Charge+1
Average Mass501.420
Monoisotopic Mass501.10275
SMILESO=C(O)c1cc2c(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)c(-c3ccc(O)cc3)oc3cc(=[OH+])cc(o1)c32
InChIInChI=1S/C24H20O12/c25-8-16-18(28)19(29)20(30)24(35-16)36-22-12-7-15(23(31)32)33-13-5-11(27)6-14(17(12)13)34-21(22)9-1-3-10(26)4-2-9/h1-7,16,18-20,24-26,28-30H,8H2,(H,31,32)/p+1/t16?,18-,19+,20?,24+/m1/s1
InChIKeyINUWQFKSSQINGD-JBXLYEDTSA-O
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside (CHEBI:169851) is a flavonoids (CHEBI:72544)
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside (CHEBI:169851) is a glycoside (CHEBI:24400)
IUPAC Name 
[7-carboxy-3-(4-hydroxyphenyl)-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium
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