Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12100009
Common NameStevenin
Systematic Name-
Synonyms-
Exact Mass
284.0685 (neutral)    Calculate m/z:
FormulaC16H12O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassNeoflavonoids [PK1210]
PubChem CID5321501
METABOLOMICS IDFLNA29NS0005
HMDB IDHMDB0041776
InChIKeyMYVNFPJTNYAPDH-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C16H12O5/c1-20-15-8-14-12(6-13(15)18)11(7-16(19)21-14)9-3-2-4-10(17)5-9
/h2-8,17-18H,1H3
SMILESC1(OC)C(O)=CC2C(C3C=C(O)C=CC=3)=CC(=O)OC=2C=1
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings3Aromatic Rings3Rotatable Bonds2
 van der Waals
Molecular Volume
238.41Topological Polar
Surface Area
79.90Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP3.78Molar
Refractivity
77.91