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CHEBI:31217 - Anemone blue anthocyanin 2

Default Structure
ChEBI IDCHEBI:31217
ChEBI NameAnemone blue anthocyanin 2
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaC60H63O37
Net Charge+1
Average Mass1376.127
Monoisotopic Mass1375.30427
SMILESO=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc3[o+]c2-c2cc(O)c(O)c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C60H62O37/c61-17-34-42(74)47(79)54(95-39(71)8-4-21-2-6-26(63)29(66)10-21)60(92-34)97-55-48(80)44(76)36(19-87-40(72)16-37(68)69)94-59(55)91-33-15-24-27(64)13-23(88-57-50(82)45(77)43(75)35(93-57)18-86-38(70)7-3-20-1-5-25(62)28(65)9-20)14-31(24)89-52(33)22-11-30(67)41(73)32(12-22)90-58-51(83)46(78)49(81)53(96-58)56(84)85/h1-15,34-36,42-51,53-55,57-61,74-83H,16-19H2,(H8-,62,63,64,65,66,67,68,69,70,71,73,84,85)/p+1/t34-,35-,36-,42-,43-,44+,45+,46+,47+,48+,49+,50-,51-,53+,54-,55-,57-,58-,59-,60+/m1/s1
InChIKeyRXADHNKAOTUHDK-ORUAOTANSA-O
ChEBI Ontology
Outgoing Relation(s)
Anemone blue anthocyanin 2 (CHEBI:31217) is a anthocyanidin glycoside (CHEBI:71583)
Synonym  Source
Anemone blue anthocyanin 2KEGG COMPOUND
Manual XrefsDatabases
C12131KEGG COMPOUND