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CHEBI:31220 - Anemone purple anthocyanin 1

Default Structure
ChEBI IDCHEBI:31220
ChEBI NameAnemone purple anthocyanin 1
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaC64H67O41
Net Charge+1
Average Mass1492.199
Monoisotopic Mass1491.31523
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(-c4ccc(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/C64H66O41/c65-18-35-42(76)47(81)56(102-39(73)10-4-22-2-7-27(67)31(71)12-22)64(99-35)105-57-48(82)44(78)37(20-94-40(74)17-41(75)103-55(60(91)92)52(86)58(87)88)101-63(57)98-34-16-25-29(69)14-24(95-61-50(84)45(79)43(77)36(100-61)19-93-38(72)9-3-21-1-6-26(66)30(70)11-21)15-32(25)96-53(34)23-5-8-28(68)33(13-23)97-62-51(85)46(80)49(83)54(104-62)59(89)90/h1-16,35-37,42-52,54-57,61-65,76-86H,17-20H2,(H8-,66,67,68,69,70,71,72,73,87,88,89,90,91,92)/p+1/t35-,36-,37-,42-,43-,44+,45+,46+,47+,48+,49+,50-,51-,52?,54+,55?,56-,57-,61-,62-,63-,64+/m1/s1
InChIKeyKXTNSKPGQDSDFJ-COGXCMLNSA-O
ChEBI Ontology
Outgoing Relation(s)
Anemone purple anthocyanin 1 (CHEBI:31220) is a anthocyanidin glycoside (CHEBI:71583)
Synonym  Source
Anemone purple anthocyanin 1KEGG COMPOUND
Manual XrefsDatabases
C12129KEGG COMPOUND