Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008967

Phytochemical name: Retinal

Synonymous chemical names:
retinal, Retinal

External chemical identifiers:
CID:CID_638015, ChEMBL:CHEMBL81379, ChEBI:CHEBI:17898, ZINC:ZINC000004228262, FDASRS:RR725D715M, SureChEMBL:SCHEMBL106993, MolPort-003-850-152

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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-OVSJKPMPSA-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

Link to spectral information:
MSBNK-BGC_Munich-RP014202, MSBNK-BGC_Munich-RP014203, MSBNK-BGC_Munich-RP014201

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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