all-trans-retinal   Click here for help

GtoPdb Ligand ID: 2350

Synonyms: all-trans-retinal | retinaldehyde
PDB Ligand
Compound class: Metabolite
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2D Structure
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Physico-chemical Properties
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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
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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 Click here for help
Compound class Metabolite
IUPAC Name Click here for help
3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenal
Synonyms Click here for help
all-trans-retinal | retinaldehyde
Database Links Click here for help
CAS Registry No. 116-31-4 (source: Scifinder)
ChEBI CHEBI:17898
ChEMBL Ligand CHEMBL81379
GtoPdb PubChem SID 135651434
LIPID MAPS LMPR01090002
PubChem CID 638015
RCSB PDB Ligand RET
Search Google for chemical match using the InChIKey NCYCYZXNIZJOKI-OVSJKPMPSA-N
Search Google for chemicals with the same backbone NCYCYZXNIZJOKI
UniChem Compound Search for chemical match using the InChIKey NCYCYZXNIZJOKI-OVSJKPMPSA-N
UniChem Connectivity Search for chemical match using the InChIKey NCYCYZXNIZJOKI-OVSJKPMPSA-N
Wikipedia Retinal