Structure database (LMSD)

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LM IDLMPK12120573
Common NameO-Methylodoratol
Systematic Name-
Synonyms-
Exact Mass
316.1311 (neutral)    Calculate m/z:
FormulaC18H20O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassChalcones and dihydrochalcones [PK1212]
PubChem CID442421
METABOLOMICS IDFL1DHXNS0001
KEGG IDC09774
CHEBI ID847
InChIKeyPQWHNGRYDDJGPN-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H20O5/c1-21-13-6-4-12(5-7-13)10-16(19)18(20)15-9-8-14(22-2)11-17(15)23-3/h4-9,11,16,19H,10H2,1-3H3
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SMILES
C1(OC)C=CC(C(=O)C(O)CC2C=CC(OC)=CC=2)=C(OC)C=1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings2Aromatic Rings2Rotatable Bonds7
 van der Waals
Molecular Volume
298.91Topological Polar
Surface Area
64.99Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
5
 logP2.79Molar
Refractivity
87.09