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CHEBI:180823 - YGM 4B

Default Structure
ChEBI IDCHEBI:180823
ChEBI NameYGM 4B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H55O27
Net Charge+1
Average Mass1111.985
Monoisotopic Mass1111.29252
SMILESCOc1cc(-c2[o+]c3cc(O)cc(OC4OC(CO)C(O)C(O)C4O)c3cc2OC2OC(COC(=O)/C=C/c3ccc(O)c(O)c3)C(O)C(O)C2OC2OC(COC(=O)/C=C/c3ccc(O)c(O)c3)C(O)C(O)C2O)ccc1O
InChIInChI=1S/C52H54O27/c1-70-33-14-23(6-9-28(33)57)48-34(17-25-31(73-48)15-24(54)16-32(25)74-50-46(68)43(65)40(62)35(18-53)76-50)75-52-49(45(67)42(64)37(78-52)20-72-39(61)11-5-22-3-8-27(56)30(59)13-22)79-51-47(69)44(66)41(63)36(77-51)19-71-38(60)10-4-21-2-7-26(55)29(58)12-21/h2-17,35-37,40-47,49-53,62-69H,18-20H2,1H3,(H5-,54,55,56,57,58,59,60,61)/p+1
InChIKeyJKWOUUZKKXXXBN-UHFFFAOYSA-O
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood serum (BTO:0000133) MetaboLights (MTBLS2150)
ChEBI Ontology
Outgoing Relation(s)
YGM 4B (CHEBI:180823) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name 
[6-[6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Manual XrefsDatabases
HMDB0035455HMDB