13-cis-retinol   

GtoPdb Ligand ID: 6672

Synonyms: 13-cis-retinol | neovitamin A
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 20.23
Molecular weight 286.23
XLogP 6.16
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES OCC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C
Isomeric SMILES OC/C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C
InChI InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13-
InChI Key FPIPGXGPPPQFEQ-HWCYFHEPSA-N
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Molecular structure representations generated using Open Babel