Summary

IMPPAT Phytochemical identifier: IMPHY009829

Phytochemical name: beta-Carotenone

Synonymous chemical names:
β-carotenone

External chemical identifiers:
CID:131752519, ZINC:ZINC000085882899

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Chemical structure information

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

InChI:
InChI=1S/C40H56O4/c1-31(19-13-21-33(3)25-27-37(43)39(7,8)29-15-23-35(5)41)17-11-12-18-32(2)20-14-22-34(4)26-28-38(44)40(9,10)30-16-24-36(6)42/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11-,19-13+,20-14+,27-25-,28-26+,31-17-,32-18+,33-21+,34-22+

InChIKey:
UQKVQNUNGXYNOJ-KQXPAGOKSA-N

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

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

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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: Carotenoids (C40)

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

NP-Likeness score: 0.814

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Chemical structure download