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CHEBI:74809 - pelargonidin 3-O-β-D-sambubioside

ChEBI IDCHEBI:74809
ChEBI Namepelargonidin 3-O-β-D-sambubioside
Stars
ASCII Namepelargonidin 3-O-beta-D-sambubioside
DefinitionAn anthocyanidin 3-O-β-D-sambubioside having pelargonidin as the anthocyanidin component.
Last Modified25 July 2013
DownloadsMolfile
FormulaC26H29O14
Net Charge+1
Average Mass565.504
Monoisotopic Mass565.15518
SMILESOC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H28O14/c27-8-18-20(33)21(34)24(40-25-22(35)19(32)15(31)9-36-25)26(39-18)38-17-7-13-14(30)5-12(29)6-16(13)37-23(17)10-1-3-11(28)4-2-10/h1-7,15,18-22,24-27,31-35H,8-9H2,(H2-,28,29,30)/p+1/t15-,18-,19+,20-,21+,22-,24-,25+,26-/m1/s1
InChIKeyNKUOSFBSKVBOJC-AOBOYTTNSA-O
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
pelargonidin 3-O-β-D-sambubioside (CHEBI:74809) has functional parent pelargonidin (CHEBI:25863)
pelargonidin 3-O-β-D-sambubioside (CHEBI:74809) has role metabolite (CHEBI:25212)
pelargonidin 3-O-β-D-sambubioside (CHEBI:74809) is a anthocyanidin 3-O-β-D-sambubioside (CHEBI:71506)
IUPAC Name 
5,7-dihydroxy-2-(4-hydroxyphenyl)chromenium-3-yl β-D-xylopyranosyl-(1→2)-β-D-glucopyranoside
Synonym  Source
Pelargonidin 3-sambubiosideChEBI
Manual XrefsDatabases
C20489KEGG COMPOUND
LMPK12010017LIPID MAPS
Registry NumbersSources
Reaxys:21563793Reaxys