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CHEBI:31219 - Anemone blue anthocyanin 4

Default Structure
ChEBI IDCHEBI:31219
ChEBI NameAnemone blue anthocyanin 4
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaC58H59O36
Net Charge+1
Average Mass1332.074
Monoisotopic Mass1331.27805
SMILESO=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](Oc2cc(O)c3cc(O[C@@H]4O[C@H](COC(=O)CC(=O)OC(C(=O)O)C(O)C(=O)O)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(=O)/C=C/c4ccc(O)c(O)c4)c(-c4cc(O)c(O)c(O)c4)[o+]c3c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C58H58O36/c59-17-34-42(72)46(76)52(92-38(68)8-4-21-2-6-26(61)29(64)10-21)58(89-34)94-53-47(77)44(74)36(19-85-39(69)16-40(70)93-51(55(82)83)49(79)54(80)81)91-57(53)88-33-15-24-27(62)13-23(14-32(24)87-50(33)22-11-30(65)41(71)31(66)12-22)86-56-48(78)45(75)43(73)35(90-56)18-84-37(67)7-3-20-1-5-25(60)28(63)9-20/h1-15,34-36,42-49,51-53,56-59,72-79H,16-19H2,(H9-,60,61,62,63,64,65,66,67,68,71,80,81,82,83)/p+1/t34-,35-,36-,42-,43-,44+,45+,46+,47+,48-,49?,51?,52-,53-,56-,57-,58+/m1/s1
InChIKeyQSILDJSBWRMWKU-HFDUDUOVSA-O
ChEBI Ontology
Outgoing Relation(s)
Anemone blue anthocyanin 4 (CHEBI:31219) is a anthocyanidin glycoside (CHEBI:71583)
Synonym  Source
Anemone blue anthocyanin 4KEGG COMPOUND
Manual XrefsDatabases
C12133KEGG COMPOUND