Structure database (LMSD)

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LM IDLMPK12100022
Common Name6-Butyryl-5-hydroxy-4-phenylseselin
Systematic Name-
Synonyms-
Exact Mass
390.1467 (neutral)    Calculate m/z:
FormulaC24H22O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassNeoflavonoids [PK1210]
PubChem CID44257540
METABOLOMICS IDFLNAA9NP0001
InChIKeyHTYHJXFUSAYYEQ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C24H22O5/c1-4-8-17(25)20-21(27)19-16(14-9-6-5-7-10-14)13-18(26)28-22(19
)15-11-12-24(2,3)29-23(15)20/h5-7,9-13,27H,4,8H2,1-3H3
SMILESC12OC(C)(C)C=CC=1C1OC(=O)C=C(C3C=CC=CC=3)C=1C(O)=C2C(CCC)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings3Rotatable Bonds4
 van der Waals
Molecular Volume
359.17Topological Polar
Surface Area
78.81Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
5
 logP6.52Molar
Refractivity
113.18