Structure Database (LMSD)
Common Name
11-cis- and 12s-trans-fixed retinal
Systematic Name
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of 11-cis- and 12s-trans-fixed retinal
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
PHPBVFJVLKEZBG-DTOWMSEUSA-N
InChi (Click to copy)
InChI=1S/C20H26O/c1-15(18-9-8-17(14-18)11-13-21)7-10-19-16(2)6-5-12-20(19,3)4/h7-11,13H,5-6,12,14H2,1-4H3/b10-7+,17-11-,18-15-
SMILES (Click to copy)
C1C(C)(C)C(/C=C/C(=C2\C/C(=C\C=O)/C=C\2)/C)=C(C)CC1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
Retinoids and Related Compounds. Part 9. Synthesis and Spectral Characterization of Retinal Analogues involving the 11-cis-Locked-syslopentatrienylidene Structure.,
J. Chem. Soc., Perkin Trans, 1986
J. Chem. Soc., Perkin Trans, 1986
DOI:
10.1039/P19860000905
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
21
Rings
2
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
322.79
Topological Polar Surface Area
17.07
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
1
logP
5.47
Molar Refractivity
90.08
Admin
Created at
-
Updated at
30th Jun 2021