Summary

IMPPAT Phytochemical identifier: IMPHY004620

Phytochemical name: Canthaxanthin

Synonymous chemical names:
canthaxanthin

External chemical identifiers:
CID:5281227, ChEMBL:CHEMBL1329004, ChEBI:3362, ZINC:ZINC000017653971, FDASRS:4C3C6403MU, SureChEMBL:SCHEMBL19618, MolPort-004-964-306

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Chemical structure information

SMILES:
C/C(=CC=CC=C(C=CC=C(C=CC1=C(C)C(=O)CCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)CCC1(C)C)C

InChI:
InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+

InChIKey:
FDSDTBUPSURDBL-DKLMTRRASA-N

DeepSMILES:
C/C=CC=CC=CC=CC=CC=CC=CC)C=O)CCC6C)C)))))))))/C)))))/C))))))/C=C/C=C/C=C/C=CC)C=O)CCC6C)C)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C=CC=CC=CC=CC=CC=CC=CC=CC=CC2=CC(=O)CCC2)CCC1

Scaffold Graph/Node level:
OC1CCCC(CCCCCCCCCCCCCCCCCCC2CCCC(O)C2)C1

Scaffold Graph level:
CC1CCCC(CCCCCCCCCCCCCCCCCCC2CCCC(C)C2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Tetraterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Carotenoids (C40)

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

NP-Likeness score: 1.126

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Chemical structure download