Summary

IMPPAT Phytochemical identifier: IMPHY008692

Phytochemical name: Apo-3-lycopenal

Synonymous chemical names:
8'-apo-lycopenal (8'-apo-ψ-caroten-8'-al)

External chemical identifiers:
CID:131752513, ZINC:ZINC000013371267

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Chemical structure information

SMILES:
O=C/C(=C/C=C/C(=CC=CC=C(C=CC=C(C=CC=C(/CCC=C(C)C)C)/C)/C)/C)/C

InChI:
InChI=1S/C30H40O/c1-25(2)14-10-17-28(5)19-12-21-29(6)20-11-18-26(3)15-8-9-16-27(4)22-13-23-30(7)24-31/h8-9,11-16,18-24H,10,17H2,1-7H3/b9-8+,18-11+,21-12+,22-13+,26-15+,27-16-,28-19-,29-20+,30-23+

InChIKey:
AQXFMDSHWVVBIM-CUKPWAEMSA-N

DeepSMILES:
O=C/C=C/C=C/C=CC=CC=CC=CC=CC=CC=C/CCC=CC)C)))))C)))))/C)))))/C))))))/C)))))/C

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

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Apocarotenoids (C30, Ψ-Ψ), Apocarotenoids (Ψ-)

NP-Likeness score: 1.635

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Chemical structure download