retinol   Click here for help

GtoPdb Ligand ID: 4053

Synonyms: all-trans-retinol
PDB Ligand
Compound class: Metabolite
Comment: Retinol (vitamin A1) plays an essential role in (night) vision, normal bone and tooth development, reproduction, and is required for maintaining the integrity of skin and mucous membranes. It has antioxidant activity.
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2D Structure
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Physico-chemical Properties
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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
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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-OVSJKPMPSA-N