CHEBI:5630 - Heavenly blue anthocyanin

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ChEBI Name Heavenly blue anthocyanin
ChEBI ID CHEBI:5630
Stars This entity has been manually annotated by a third party.
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Formula C79H91O45
Net Charge +1
Average Mass 1760.544
Monoisotopic Mass 1759.48269
InChI InChI=1S/C79H90O45/c1-108-42-19-32(8-11-35(42)86)70-45(22-34-40(110-70)20-33(85)21-41(34)112-74-67(105)61(99)55(93)46(23-80)116-74)115-78-73(124-79-72(65(103)59(97)50(27-84)120-79)123-54(92)15-7-31-3-10-37(88)44(18-31)114-76-69(107)63(101)57(95)48(25-82)118-76)66(104)60(98)51(121-78)28-109-52(90)13-5-29-4-12-39(38(89)16-29)111-77-71(64(102)58(96)49(26-83)119-77)122-53(91)14-6-30-2-9-36(87)43(17-30)113-75-68(106)62(100)56(94)47(24-81)117-75/h2-22,46-51,55-69,71-84,93-107H,23-28H2,1H3,(H4-,85,86,87,88,89,91,92)/p+1/b13-5+/t46-,47-,48-,49-,50-,51-,55-,56-,57-,58-,59-,60-,61+,62+,63+,64+,65+,66+,67-,68-,69-,71-,72-,73-,74-,75-,76-,77-,78-,79+/m1/s1
InChIKey KJWVJKNRDSKXQN-YQESIGIXSA-O
SMILES COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](COC(=O)\C=C\c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)\C=C\c3ccc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)\C=C\c1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
ChEBI Ontology
Outgoing Heavenly blue anthocyanin (CHEBI:5630) is a anthocyanidin glycoside (CHEBI:71583)
Synonym Source
Heavenly blue anthocyanin KEGG COMPOUND
Manual Xrefs Databases
C00002380 KNApSAcK
C08642 KEGG COMPOUND
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Registry Number Type Source
79620-69-2 CAS Registry Number KEGG COMPOUND
Last Modified
28 July 2014