Structure database (LMSD)

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LM IDLMPR0106150013
Common NameGlycyrrhizin
Systematic Name30-hydroxy-11,30-dioxoolean-12-en-3β-yl 2-O-β-D-glucopyranuronosyl-β-D-
glucopyranosiduronic acid
Synonymsglycyrrhizinic acid
Exact Mass
822.4038 (neutral)    Calculate m/z:
FormulaC42H62O16
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Oleanane triterpenoids [PR010615]
PubChem CID44260118
CHEBI ID29807
InChIKeyLPLVUJXQOOQHMX-LNCWNFMDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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,8-15,17H
2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27?,28?,29?,30?
,31+,34-,35+,38+,39-,40-,41+,42+/m0/s1
SMILESC1C[C@H](O[C@@H]2OC(C(O)=O)[C@@H](O)[C@H](O)C2O[C@@H]2OC(C(O)=O)[C@@H](O)[C@H](O
)C2O)[C@@](C)(C)[C@]2([H])CC[C@@]3(C)[C@@]4(C)C([C@@]5([H])[C@](C)(CC[C@](C)(C(O
)=O)C5)CC4)=CC(=O)[C@]3([H])[C@@]12C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms58Rings7Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
776.08Topological Polar
Surface Area
271.18Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
16
 logP5.40Molar
Refractivity
205.07