Structure database (LMSD)

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LM IDLMPK12130049
Common NameRengasin
Systematic Name-
Synonyms-
Exact Mass
300.0634 (neutral)    Calculate m/z:
FormulaC16H12O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAurone flavonoids [PK1213]
PubChem CID42607779
METABOLOMICS IDFL1ABCNS0001
InChIKeyZUJPCSCNGYJPAF-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C16H12O6/c1-21-12-6-9(17)7-13-15(12)16(20)14(22-13)5-8-2-3-10(18)11(19)
4-8/h2-7,17-19H,1H3
SMILESC12C(=O)C(=CC3C=C(O)C(O)=CC=3)OC=1C=C(O)C=C2OC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings3Aromatic Rings2Rotatable Bonds2
 van der Waals
Molecular Volume
258.10Topological Polar
Surface Area
98.29Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
6
 logP2.43Molar
Refractivity
77.37