Structure database (LMSD)

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LM IDLMPR01090046
Common NameEtretinate (W)
Systematic Name-
Synonyms(2E,4E,6E,8E)-9-(4-Methoxy-2,3,6-trimethyl-phenyl)-3,7-dimethyl-nona-2,4,6,8-
tetraenoic acid ethyl ester
Exact Mass
354.2195 (neutral)    Calculate m/z:
FormulaC23H30O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassRetinoids [PR0109]
LIPIDBANK IDVVA0045
PubChem CID5282375
CAYMAN ID19878
InChIKeyHQMNCQVAMBCHCO-DJRRULDNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20
(6)19(21)5/h9-15H,8H2,1-7H3/b11-9+,13-12+,16-10+,17-14+
SMILESC1(C)=C(C)C(/C=C/C(=C/C=C/C(=C/C(=O)OCC)/C)/C)=C(C)C=C1OC
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings1Aromatic Rings1Rotatable Bonds8
 van der Waals
Molecular Volume
388.45Topological Polar
Surface Area
35.53Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
3
 logP5.93Molar
Refractivity
110.02