CHEBI:80435 - Malonylshisonin

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ChEBI Name Malonylshisonin
ChEBI ID CHEBI:80435
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C39H39O21
Net Charge +1
Average Mass 843.71440
Monoisotopic Mass 843.19783
InChI InChI=1S/C39H38O21/c40-18-5-1-16(2-6-18)3-8-29(46)54-14-26-31(48)34(51)36(53)39(60-26)58-25-12-20-23(56-37(25)17-4-7-21(42)22(43)9-17)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p+1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1
InChIKey HCZDGTUAMVKZNE-KMKFZPLVSA-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)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O
ChEBI Ontology
Outgoing Malonylshisonin (CHEBI:80435) is a anthocyanidin glycoside (CHEBI:71583)
Manual Xrefs Databases
C00006824 KNApSAcK
C16299 KEGG COMPOUND
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