Structure database (LMSD)

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LM IDLMPK12060018
Common NameRotenonic acid
Systematic Name-
Synonyms-
Exact Mass
396.1573 (neutral)    Calculate m/z:
FormulaC23H24O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassRotenoid flavonoids [PK1206]
PubChem CID4303568
METABOLOMICS IDFLIF1LNI0002
InChIKeyGBVCHRDRVDOMQV-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C23H24O6/c1-12(2)5-6-13-16(24)8-7-14-22(25)21-15-9-18(26-3)19(27-4)10-17(15)28-11-20(21)29-23(13)14/h5,7-10,20-21,24H,6,11H2,1-4H3
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SMILES
C1(O)=C(C/C=C(\C)/C)C2OC3COC4=C(C=C(OC)C(OC)=C4)C3C(=O)C=2C=C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings2Rotatable Bonds4
 van der Waals
Molecular Volume
366.84Topological Polar
Surface Area
78.36Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
6
 logP4.61Molar
Refractivity
108.77