Summary

IMPPAT Phytochemical identifier: IMPHY010326

Phytochemical name: Gazaniaxanthin

Synonymous chemical names:
gazaniaxanthin

External chemical identifiers:
CID:21764388, ZINC:ZINC000114964227, SureChEMBL:SCHEMBL981490

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Chemical structure information

SMILES:
O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(CCC=C(C)C)/C)C)C)/C)/C)C

InChI:
InChI=1S/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14-19,21-28,38,41H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23-,35-24+,36-26+/t38-/m1/s1

InChIKey:
ABTRFGSPYXCGMR-KRKGTFTGSA-N

DeepSMILES:
O[C@@H]CC=CCC6)C)C))/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=CCCC=CC)C)))))/C)))))C)))))C))))))/C)))))/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=C(C)C, CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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-Ψ)

NP-Likeness score: 1.892

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Chemical structure download