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CHEBI:187702 - Pelargonidin 3-(6''-p-coumarylsambubioside)-5-(6'''-malonylglucoside)

Default Structure
ChEBI IDCHEBI:187702
ChEBI NamePelargonidin 3-(6''-p-coumarylsambubioside)-5-(6'''-malonylglucoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H47O24
Net Charge+1
Average Mass959.836
Monoisotopic Mass959.24518
SMILESO=C(O)CC(=O)OCC1O[C@@H](Oc2cc(O)cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4OC(COC(=O)/C=C/c5ccc(O)cc5)[C@@H](O)C(O)C4O[C@@H]4OC[C@@H](O)C(O)[C@H]4O)cc23)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C44H46O24/c45-20-6-1-18(2-7-20)3-10-31(51)60-16-29-35(55)37(57)41(68-42-38(58)33(53)24(48)15-62-42)44(67-29)65-27-13-23-25(63-40(27)19-4-8-21(46)9-5-19)11-22(47)12-26(23)64-43-39(59)36(56)34(54)28(66-43)17-61-32(52)14-30(49)50/h1-13,24,28-29,33-39,41-44,48,53-59H,14-17H2,(H3-,45,46,47,49,50,51)/p+1/t24-,28?,29?,33?,34-,35-,36+,37?,38-,39?,41?,42+,43-,44-/m1/s1
InChIKeyXAXWFBFMOAEBBT-JBMDAFEISA-O
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Pelargonidin 3-(6''-p-coumarylsambubioside)-5-(6'''-malonylglucoside) (CHEBI:187702) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name 
3-[[(3S,4S,6S)-6-[3-[(2S,5S)-4,5-dihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-3-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxyphenyl)chromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Manual XrefsDatabases
24842102ChemSpider
LMPK12010055LIPID MAPS