Summary

IMPPAT Phytochemical identifier: IMPHY017389

Phytochemical name: 13-Apo-beta-carotenone

Synonymous chemical names:
(3e,5e,7e)-6-methyl-8-(2,6,6-trimethyl-1-cyclohexen-1-yl)- -3,5,7-octatrien-2-one

External chemical identifiers:
CID:5363697, ChEBI:53175, SureChEMBL:SCHEMBL4109774, MolPort-046-416-834

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Chemical structure information

SMILES:
C/C(=CC=CC(=O)C)/C=C/C1=C(C)CCCC1(C)C

InChI:
InChI=1S/C18H26O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h6,8,10-12H,7,9,13H2,1-5H3/b10-6+,12-11+,14-8+

InChIKey:
UBTNVRPIHJRBCI-LUXGDSJYSA-N

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

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

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Apocarotenoids (β-)

NP-Likeness score: 2.338

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Chemical structure download