13-cis-retinal   

GtoPdb Ligand ID: 6671

Synonyms: 13-cis-retinal | 13-cis-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-HWCYFHEPSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenal
Synonyms
13-cis-retinal | 13-cis-retinaldehyde
Database Links
CAS Registry No. 472-86-6 (source: Scifinder)
ChEBI CHEBI:45487
ChEMBL Ligand CHEMBL1579130
GtoPdb PubChem SID 178103283
PubChem CID 6436079
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