Structure database (LMSD)

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LM IDLMPK12100015
Common Name-
Systematic Name1,2-Dihydro-5-hydroxy-2-(1-hydroxy-1-methylethyl)-4-(isobutyryl)-6-
phenylfurano[2,3-h][1]benzopyran-8-one
Synonyms-
Exact Mass
408.1573 (neutral)    Calculate m/z:
FormulaC24H24O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassNeoflavonoids [PK1210]
PubChem CID44257538
METABOLOMICS IDFLNAA9NF0003
HMDB IDHMDB0037241
InChIKeyKYQBNYMPQRSMLV-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C24H24O6/c1-12(2)20(26)19-21(27)18-14(13-8-6-5-7-9-13)11-17(25)30-22(18
)15-10-16(24(3,4)28)29-23(15)19/h5-9,11-12,16,27-28H,10H2,1-4H3
SMILESC12OC(C(C)(C)O)CC=1C1OC(=O)C=C(C3C=CC=CC=3)C=1C(O)=C2C(=O)C(C)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings3Rotatable Bonds4
 van der Waals
Molecular Volume
370.60Topological Polar
Surface Area
99.04Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP5.55Molar
Refractivity
114.30