Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001945

Phytochemical name: Lutein

Synonymous chemical names:
Lutein, xanthophyll, Luteine, luteine, 3-epilutein, xanthopyll, lutein, xanthophylls

External chemical identifiers:
CID:CID_5281243, ChEMBL:CHEMBL173929, ChEBI:CHEBI:28838, ZINC:ZINC000008221225, FDASRS:X72A60C9MT, SureChEMBL:SCHEMBL19342, MolPort-023-220-417

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Chemical structure information

SMILES:
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(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/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1

InChIKey:
KBPHJBAIARWVSC-RGZFRNHPSA-N

DeepSMILES:
C/C=C\C=C\C=C\C=C\C=C\C=C\C=CC)C[C@H]CC6C)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/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C)C)C, CO, CC(=CC)C

Link to spectral information:
MSBNK-MSSJ-MSJ00112, MSBNK-MSSJ-MSJ00111, MSBNK-Kyoto_Univ-CA000067, MSBNK-Kyoto_Univ-CA000113

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=CC=CC=CC=CC=CC1C=CCCC1)C=CC=CC=CC=CC1=CCCCC1

Scaffold Graph/Node level:
C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1

Scaffold Graph level:
C(CCCCCCCCCC1CCCCC1)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: 2.115

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Chemical structure download