Structure database (LMSD)

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LM IDLMPK12100036
Common NameSisafolin
Systematic Name5,4'-Dihydroxy-7,2'-dimethoxy-6-formyl-4-phenylcoumarin
Synonyms-
Exact Mass
342.0740 (neutral)    Calculate m/z:
FormulaC18H14O7
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassNeoflavonoids [PK1210]
PubChem CID44257545
METABOLOMICS IDFLNAALNM0001
InChIKeyZXKVXOALVPANGD-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H14O7/c1-23-13-5-9(20)3-4-10(13)11-6-16(21)25-15-7-14(24-2)12(8-19)1
8(22)17(11)15/h3-8,20,22H,1-2H3
SMILESC1(OC)C(C=O)=C(O)C2C(C3C(OC)=CC(O)=CC=3)=CC(=O)OC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings3Aromatic Rings3Rotatable Bonds4
 van der Waals
Molecular Volume
287.95Topological Polar
Surface Area
106.20Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
7
 logP3.60Molar
Refractivity
89.85