Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR01090017
Common Name9-cis-retinal
Systematic Name-
Synonyms-
Exact Mass
284.2140 (neutral)    Calculate m/z:
FormulaC20H28O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassRetinoids [PR0109]
LIPIDBANK IDVVA0014
PubChem CID6436082
KEGG IDC16681
HMDB IDHMDB0006218
CAYMAN ID21692
InChIKeyNCYCYZXNIZJOKI-MKOSUFFBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-
9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8-,17-13+
SMILESC1C(C)(C)C(/C=C/C(=C\C=C\C(\C)=C\C=O)/C)=C(C)CC1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings1Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
335.15Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP5.72Molar
Refractivity
92.19