CHEBI:6665 - Malonylawobanin

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ChEBI Name Malonylawobanin
ChEBI ID CHEBI:6665
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C39H39O22
Net Charge +1
Average Mass 859.715
Monoisotopic Mass 859.19275
InChI InChI=1S/C39H38O22/c40-17-4-1-15(2-5-17)3-6-28(46)55-13-25-31(49)34(52)36(54)39(61-25)59-24-11-19-22(57-37(24)16-7-20(42)30(48)21(43)8-16)9-18(41)10-23(19)58-38-35(53)33(51)32(50)26(60-38)14-56-29(47)12-27(44)45/h1-11,25-26,31-36,38-39,49-54H,12-14H2,(H5-,40,41,42,43,44,45,46,48)/p+1/t25-,26-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1
InChIKey LXITVYYZHYMDFB-AWJFVBHYSA-O
SMILES O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc(O)cc3[o+]c(c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc23)-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O
ChEBI Ontology
Outgoing Malonylawobanin (CHEBI:6665) is a anthocyanidin glycoside (CHEBI:71583)
Synonym Source
Malonylawobanin KEGG COMPOUND
Manual Xrefs Databases
C00006886 KNApSAcK
C08653 KEGG COMPOUND
View more database links
Registry Number Type Source
88399-23-9 CAS Registry Number KEGG COMPOUND
Last Modified
28 July 2014