Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017703

Phytochemical name: 9-cis-Retinal

Synonymous chemical names:
9-cis-retinal

External chemical identifiers:
CID:CID_6436082, ChEMBL:CHEMBL257381, ChEBI:CHEBI:78273, ZINC:ZINC000022066345, SureChEMBL:SCHEMBL457378, MolPort-003-850-149

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Chemical structure information

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+

InChIKey:
NCYCYZXNIZJOKI-MKOSUFFBSA-N

DeepSMILES:
O=C/C=C/C=C/C=C\C=C\C=CC)CCCC6C)C)))))))))/C)))))\C

Functional groups:
CC(=C(/C=C/C(C)=C\C=C\C(C)=C\C=O)C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Retinoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Meroterpenoids, Apocarotenoids, Diterpenoids

NP Classifier Class: Apocarotenoids (β-), Cyclophytane diterpenoids, Prenyl quinone meroterpenoids

NP-Likeness score: 2.305

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Chemical structure download