Structure database (LMSD)

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LM IDLMPK12090021
Common NameErosnin
Systematic Name-
SynonymsErosnine
Exact Mass
320.0321 (neutral)    Calculate m/z:
FormulaC18H8O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID5317189
METABOLOMICS IDFLIE1CNF0001
HMDB IDHMDB0029465
InChIKeyYQXNKHVPEJJBTJ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H8O6/c19-18-16-9-4-14-15(22-7-21-14)6-12(9)23-17(16)10-3-8-1-2-20-11
(8)5-13(10)24-18/h1-6H,7H2
SMILESC12OC=CC1=CC1C3OC4=CC5OCOC=5C=C4C=3C(=O)OC=1C=2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings6Aromatic Rings3Rotatable Bonds0
 van der Waals
Molecular Volume
242.08Topological Polar
Surface Area
75.41Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
6
 logP4.56Molar
Refractivity
83.89