Structure database (LMSD)

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LM IDLMPK12070035
Common NameTrifolirhizin 6'-monoacetate
Systematic Name-
Synonyms6'-O-Acetyltrifolirhizin
Exact Mass
488.1319 (neutral)    Calculate m/z:
FormulaC24H24O11
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassPterocarpans [PK1207]
PubChem CID44257443
METABOLOMICS IDFLID1CGS0004
InChIKeyVSTCVIKTKRJCOT-NRDANJJYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C24H24O11/c1-10(25)29-8-19-20(26)21(27)22(28)24(35-19)33-11-2-3-12-15(4
-11)30-7-14-13-5-17-18(32-9-31-17)6-16(13)34-23(12)14/h2-6,14,19-24,26-28H,7-9H2
,1H3/t14?,19?,20-,21+,22?,23?,24-/m1/s1
SMILESO([C@@H]1OC(COC(C)=O)[C@@H](O)[C@H](O)C1O)C1C=CC2C3OC4C=C5OCOC5=CC=4C3COC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms35Rings6Aromatic Rings2Rotatable Bonds5
 van der Waals
Molecular Volume
406.01Topological Polar
Surface Area
152.72Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
11
 logP2.78Molar
Refractivity
118.09