Summary

IMPPAT Phytochemical identifier: IMPHY009173

Phytochemical name: 6,6,10,14,19,23-Hexamethyl-25-(2,6,6-trimethylcyclohex-2-en-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione

Synonymous chemical names:
semi-alpha-carotenone

External chemical identifiers:
CID:73656901

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Chemical structure information

SMILES:
CC(=CC=CC=C(C=CC=C(C=CC1C(=CCCC1(C)C)C)C)C)C=CC=C(C=CC(=O)C(CCCC(=O)C)(C)C)C

InChI:
InChI=1S/C40H56O2/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38(42)40(9,10)30-16-24-36(6)41/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3

InChIKey:
OPGDFUSKKYCZKS-UHFFFAOYSA-N

DeepSMILES:
CC=CC=CC=CC=CC=CC=CCC=CCCC6C)C)))))C)))))C)))))C))))))C=CC=CC=CC=O)CCCCC=O)C)))))C)C)))))C

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

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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: Sesquaterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Carotenoids (C40)

NP Classifier Class: Carotenoids (C40, β-ε)

NP-Likeness score: 1.604

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Chemical structure download