Summary

IMPPAT Phytochemical identifier: IMPHY002029

Phytochemical name: Luteoxanthin

Synonymous chemical names:
luteoxanthin

External chemical identifiers:
CID:12112747, SureChEMBL:SCHEMBL980775

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Chemical structure information

SMILES:
C/C(=CC=CC=C(C=CC=C(C1C=C2[C@@](O1)(C)C[C@H](CC2(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)C

InChI:
InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-33(42)27-39(40,10)44-40)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)26-38(35,9)43-34/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t32-,33-,34?,38+,39+,40-/m0/s1

InChIKey:
YNNRPBRNWWIQPQ-MAAFUUECSA-N

DeepSMILES:
C/C=CC=CC=CC=CC=CCC=C[C@@]O5)C)C[C@H]CC6C)C)))O)))))))/C)))))/C))))))/C=C/C=C/C=C/[C@@]O[C@]3C)C[C@H]CC7C)C)))O))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(C=CC=CC=CC=CC12CCCCC1O2)=CC=CC=CC=CC1C=C2CCCCC2O1

Scaffold Graph/Node level:
C(CCCCCCCCC12CCCCC1O2)CCCCCCCC1CC2CCCCC2O1

Scaffold Graph level:
C(CCCCCCCCC12CCCCC1C2)CCCCCCCC1CC2CCCCC2C1

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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: 2.456

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Chemical structure download