Structure database (LMSD)

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LM IDLMPK12140030
Common NameLicorice glycoside C1
Systematic Name(2R)-7,4'-Dihydroxyflavanone 4'-[4-feruloylapiosyl-(1->2)-glucoside]
Synonyms-
Exact Mass
726.2160 (neutral)    Calculate m/z:
FormulaC36H38O16
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavanones [PK1214]
PubChem CID42607809
METABOLOMICS IDFL2F1AGS0010
InChIKeyGSIREHLZHMQJNR-WAGMDUJWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C36H38O16/c1-46-27-12-18(2-10-23(27)39)3-11-29(41)47-16-36(45)17-48-35(
33(36)44)52-32-31(43)30(42)28(15-37)51-34(32)49-21-7-4-19(5-8-21)25-14-24(40)22-
9-6-20(38)13-26(22)50-25/h2-13,25,28,30-35,37-39,42-45H,14-17H2,1H3/b11-3+/t25-,
28?,30-,31+,32?,33-,34-,35+,36?/m1/s1
SMILES-
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms52Rings6Aromatic Rings3Rotatable Bonds12
 van der Waals
Molecular Volume
633.46Topological Polar
Surface Area
246.57Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
16
 logP3.87Molar
Refractivity
181.04