Structure database (LMSD)

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LM IDLMPK12060007
Common NameRotenone
Systematic Name(2R,6aS,12aS)-1,2,6,6a,12,12a- hexahydro-2-isopropenyl-8,9-
dimethoxychromeno[3,4-b] furo(2,3-h)chromen-6-one
SynonymsTubotoxin
Exact Mass
394.1416 (neutral)    Calculate m/z:
FormulaC23H22O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassRotenoid flavonoids [PK1206]
PubChem CID6758
METABOLOMICS IDFLIF1LNF0001
HMDB IDHMDB0034436
CAYMAN ID13995
InChIKeyJUVIOZPCNVVQFO-HBGVWJBISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)
9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/
s1
SMILESC12O[C@@]([H])(C(=C)C)CC1=C1O[C@]3([H])COC4C=C(OC)C(OC)=CC=4[C@]3([H])C(=O)C1=CC
=2
MS SpectraView MoNA MS spectra     
Ion mobilityView Ion mobility data
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings5Aromatic Rings2Rotatable Bonds3
 van der Waals
Molecular Volume
354.48Topological Polar
Surface Area
69.43Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
6
 logP4.56Molar
Refractivity
107.42