CHEBI:81864 - Monoammonium glycyrrhizinate

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ChEBI Name Monoammonium glycyrrhizinate
ChEBI ID CHEBI:81864
Stars This entity has been manually annotated by a third party.
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Formula C42H65NO16
Net Charge 0
Average Mass 839.96260
Monoisotopic Mass 839.43034
InChI InChI=1S/C42H62O16.H3N/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);1H3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;/m0./s1
InChIKey ILRKKHJEINIICQ-OOFFSTKBSA-N
SMILES N.C[C@]12CC[C@@](C)(C[C@H]1C1=CC(=O)[C@@H]3[C@@]4(C)CC[C@H](O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C(O)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(O)=O
ChEBI Ontology
Outgoing Monoammonium glycyrrhizinate (CHEBI:81864) is a organic molecular entity (CHEBI:50860)
Manual Xrefs Databases
C18610 KEGG COMPOUND
D04987 KEGG DRUG
View more database links
Registry Number Type Source
53956-04-0 CAS Registry Number KEGG COMPOUND