CHEBI:31220 - Anemone purple anthocyanin 1

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ChEBI Name Anemone purple anthocyanin 1
ChEBI ID CHEBI:31220
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C64H67O41
Net Charge +1
Average Mass 1492.195
Monoisotopic Mass 1491.31523
InChI InChI=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
InChIKey KXTNSKPGQDSDFJ-COGXCMLNSA-O
SMILES OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc4c(O)cc(O[C@@H]5O[C@H](COC(=O)\C=C\c6ccc(O)c(O)c6)[C@@H](O)[C@H](O)[C@H]5O)cc4[o+]c3-c3ccc(O)c(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)c3)O[C@H](COC(=O)CC(=O)OC(C(O)C(O)=O)C(O)=O)[C@H](O)[C@@H]2O)[C@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O
ChEBI Ontology
Outgoing Anemone purple anthocyanin 1 (CHEBI:31220) is a anthocyanidin glycoside (CHEBI:71583)
Synonym Source
Anemone purple anthocyanin 1 KEGG COMPOUND
Manual Xref Database
C12129 KEGG COMPOUND
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Last Modified
28 July 2014