glycyrrhizin

Chemical Formula:

C₄₂H₅₉O₁₆

Molecular Weight:

819.918 Daltons

Monoisotopic Mass:

822.4037859437999 Daltons

SMILES:

CC5(C(CCC2(C(CCC3(C)(C4(C)(CCC1(CCC(C)(C([O-])=O)CC1C(=CC(=O)C23)4)(C))))5)(C))OC7(OC(C(O)C(O)C(OC6(OC(C(O)C(O)C(O)6)C([O-])=O))7)C([O-])=O))(C)

InChI:

1S/C42H62O16/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)/p-3/t19?,21?,22-,23-,24-,25-,26?,27+,28-,29-,30+,31?,34-,35+,38+,39-,40-,41+,42+/m0/s1

InChIKey:

LPLVUJXQOOQHMX-YXKRSGAASA-K

Synonyms

glycyrrhizinate
glycyrrhizinic acid
glycyrrhizic acid

Databases

MetaCyc: GLYCYRRHIZINATE

ChEBI: 15939

PubChem (CID): 90658718

HMDB: HMDB29843

ChemSpider: 3515288

Wikipedia: Glycyrrhizin

KEGG: C02284

NCI: 234419

CAS: 1405-86-3

MetaNetX: MNXM167868