Summary

IMPPAT Phytochemical identifier: IMPHY004607

Phytochemical name: Citroxanthin

Synonymous chemical names:
mutatochrome, mutatochrome (5,8-epoxy-5,8-dihydro-β,β-carotene)

External chemical identifiers:
CID:5281246, ChEBI:7037, FDASRS:MO0US97U17, SureChEMBL:SCHEMBL39732

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Chemical structure information

SMILES:
C/C(=CC=CC=C(C=CC=C(C1C=C2C(O1)(C)CCCC2(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)C

InChI:
InChI=1S/C40H56O/c1-30(19-13-20-32(3)24-25-35-33(4)23-15-26-38(35,6)7)17-11-12-18-31(2)21-14-22-34(5)36-29-37-39(8,9)27-16-28-40(37,10)41-36/h11-14,17-22,24-25,29,36H,15-16,23,26-28H2,1-10H3/b12-11+,19-13+,21-14+,25-24+,30-17+,31-18+,32-20+,34-22+

InChIKey:
GFPJSSAOISEBQL-FZKBJVJCSA-N

DeepSMILES:
C/C=CC=CC=CC=CC=CCC=CCO5)C)CCCC6C)C)))))))))/C)))))/C))))))/C=C/C=C/C=C/C=CC)CCCC6C)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, CC=C(C)C, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(C=CC=CC=CC=CC1C=C2CCCCC2O1)=CC=CC=CC=CC1=CCCCC1

Scaffold Graph/Node level:
C(CCCCCCCCC1CC2CCCCC2O1)CCCCCCCC1CCCCC1

Scaffold Graph level:
C(CCCCCCCCC1CC2CCCCC2C1)CCCCCCCC1CCCCC1

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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: 1.998

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Chemical structure download