all-trans-retinal   

GtoPdb Ligand ID: 2350

Synonyms: all-trans-retinal | retinaldehyde
2D Structure
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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-OVSJKPMPSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenal
Synonyms
all-trans-retinal | retinaldehyde
Database Links
CAS Registry No. 116-31-4 (source: Scifinder)
ChEBI CHEBI:17898
ChEMBL Ligand CHEMBL81379
GtoPdb PubChem SID 135651434
PubChem CID 638015
RCSB PDB Ligand RET
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Wikipedia Retinal