Structure database (LMSD)

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LM IDLMPK12070009
Common Name9-O-Methylneodunol
Systematic Name-
Synonyms-
Exact Mass
294.0892 (neutral)    Calculate m/z:
FormulaC18H14O4
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassPterocarpans [PK1207]
PubChem CID5260112
METABOLOMICS IDFLID1ANF0003
InChIKeyULQNMSRMOWJVNK-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H14O4/c1-19-11-2-3-12-14-9-21-16-8-15-10(4-5-20-15)6-13(16)18(14)22-
17(12)7-11/h2-8,14,18H,9H2,1H3
SMILESC12OC=CC1=CC1C3OC4C=C(OC)C=CC=4C3COC=1C=2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings5Aromatic Rings2Rotatable Bonds1
 van der Waals
Molecular Volume
253.04Topological Polar
Surface Area
43.13Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
4
 logP3.95Molar
Refractivity
81.19