Summary

IMPPAT Phytochemical identifier: IMPHY004626

Phytochemical name: Lutein 5,6-epoxide

Synonymous chemical names:
lutein 5,6-epoxide, lutein epoxide, taraxanthin

External chemical identifiers:
CID:5281244, ChEBI:27448, ZINC:ZINC000008221226, FDASRS:76V8XL7PHB, SureChEMBL:SCHEMBL2347808

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Chemical structure information

SMILES:
C/C(=CC=CC=C(C=CC=C(C=C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C)C

InChI:
InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-25,34-36,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35-,36-,39+,40-/m0/s1

InChIKey:
DYUUPIKEWLHQGQ-FJOIUHRLSA-N

DeepSMILES:
C/C=CC=CC=CC=CC=CC=C[C@@]O[C@]3C)C[C@H]CC7C)C)))O))))))))/C)))))/C))))))/C=C/C=C/C=C/[C@H]C=C[C@@H]CC6C)C)))O)))C)))))C

Functional groups:
CC(/C=C/C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@]1(C)O[C@@]1(C)C, CC(C)=CC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=CC=CC=CC=CC=CC12CCCCC1O2)C=CC=CC=CC=CC1C=CCCC1

Scaffold Graph/Node level:
C(CCCCCCCCCC12CCCCC1O2)CCCCCCCCC1CCCCC1

Scaffold Graph level:
C(CCCCCCCCCC12CCCCC1C2)CCCCCCCCC1CCCCC1

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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-ε)

NP-Likeness score: 2.358

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Chemical structure download