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CHEBI:31218 - Anemone blue anthocyanin 3

Default Structure
ChEBI IDCHEBI:31218
ChEBI NameAnemone blue anthocyanin 3
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaC64H67O42
Net Charge+1
Average Mass1508.198
Monoisotopic Mass1507.31014
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[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c4)[o+]c3c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C64H66O42/c65-17-34-42(77)47(82)56(103-38(73)8-4-21-2-6-26(67)29(70)10-21)64(100-34)106-57-48(83)44(79)36(19-95-39(74)16-40(75)104-55(60(92)93)52(87)58(88)89)102-63(57)99-33-15-24-27(68)13-23(96-61-50(85)45(80)43(78)35(101-61)18-94-37(72)7-3-20-1-5-25(66)28(69)9-20)14-31(24)97-53(33)22-11-30(71)41(76)32(12-22)98-62-51(86)46(81)49(84)54(105-62)59(90)91/h1-15,34-36,42-52,54-57,61-65,77-87H,16-19H2,(H9-,66,67,68,69,70,71,72,73,76,88,89,90,91,92,93)/p+1/t34-,35-,36-,42-,43-,44+,45+,46+,47+,48+,49+,50-,51-,52?,54+,55?,56-,57-,61-,62-,63-,64+/m1/s1
InChIKeyDNKBHPVEIROVRU-GWHBACHDSA-O
ChEBI Ontology
Outgoing Relation(s)
Anemone blue anthocyanin 3 (CHEBI:31218) is a anthocyanidin glycoside (CHEBI:71583)
Synonym  Source
Anemone blue anthocyanin 3KEGG COMPOUND
Manual XrefsDatabases
C12132KEGG COMPOUND