retinol   

GtoPdb Ligand ID: 4053

Synonyms: all-trans-retinol
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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-OVSJKPMPSA-N
Classification
Compound class Metabolite or derivative
WHO Essential Medicine WHO Model List of Essential Medicines (21st List, 2019). Access PDF version.
IUPAC Name
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraen-1-ol
International Nonproprietary Names
INN number INN
2243 retinol
Synonyms
all-trans-retinol
Database Links
CAS Registry No. 68-26-8 (source: Scifinder)
ChEBI CHEBI:17336
ChEMBL Ligand CHEMBL986
DrugBank Ligand DB00162
DrugCentral Ligand 2831
GtoPdb PubChem SID 178100877
PubChem CID 445354
RCSB PDB Ligand RTL
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Wikipedia Retinol