Structure database (LMSD)

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LM IDLMPK12140029
Common NameLicorice glycoside D2
Systematic Name(2S)-7,4'-Dihydroxyflavanone 4'-[4-p-coumaroylapiosyl-(1->2)-glucoside]
Synonyms-
Exact Mass
696.2054 (neutral)    Calculate m/z:
FormulaC35H36O15
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavanones [PK1214]
PubChem CID42607808
METABOLOMICS IDFL2F1AGS0009
InChIKeyKDXWZGOCBQGWEB-QZWSAEFYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C35H36O15/c36-15-27-29(41)30(42)31(50-34-32(43)35(44,17-46-34)16-45-28(
40)12-3-18-1-6-20(37)7-2-18)33(49-27)47-22-9-4-19(5-10-22)25-14-24(39)23-11-8-21
(38)13-26(23)48-25/h1-13,25,27,29-34,36-38,41-44H,14-17H2/b12-3+/t25-,27?,29+,30
-,31?,32+,33+,34-,35?/m0/s1
SMILES-
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms50Rings6Aromatic Rings3Rotatable Bonds11
 van der Waals
Molecular Volume
607.37Topological Polar
Surface Area
237.34Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
15
 logP3.86Molar
Refractivity
174.49