9-cis-retinal   

GtoPdb Ligand ID: 6673

Synonyms: 9-cis-retinal | 9-cis-retinaldehyde
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 17.07
Molecular weight 284.21
XLogP 6.33
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES O=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C
Isomeric SMILES O=C/C=C(/C=C/C=C(\C=C\C1=C(C)CCCC1(C)C)/C)\C
InChI InChI=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+
InChI Key NCYCYZXNIZJOKI-MKOSUFFBSA-N
References
1. Crabb JW, Carlson A, Chen Y, Goldflam S, Intres R, West KA, Hulmes JD, Kapron JT, Luck LA, Horwitz J et al.. (1998)
Structural and functional characterization of recombinant human cellular retinaldehyde-binding protein.
Protein Sci., 7 (3): 746-57. [PMID:9541407]