ChemFOnt: Showing chemical card for Lycoxanthin (CFc000283090)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:36:02 UTC

Chemfont ID

CFc000283090

Molecule Identification

Common Name

Lycoxanthin

Definition

Lycoxanthin is a member of the class of compounds known as xanthophylls. Xanthophylls are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Lycoxanthin is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Lycoxanthin can be found in eggplant and garden tomato (variety), which makes lycoxanthin a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄₀H₅₆O

Average Molecular Weight

552.872

Monoisotopic Molecular Weight

552.433116414

IUPAC Name

(2E,6E,8E,10E,12Z,14E,16E,18E,20Z,22E,24E,26Z)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-1-ol

Traditional Name

(2E,6E,8E,10E,12Z,14E,16E,18E,20Z,22E,24E,26Z)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-1-ol

CAS Registry Number

19891-74-8

SMILES

CC(C)=CCC\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

InChI Identifier

InChI=1S/C40H56O/c1-33(2)18-12-21-36(5)24-15-27-37(6)25-13-22-34(3)19-10-11-20-35(4)23-14-26-38(7)28-16-29-39(8)30-17-31-40(9)32-41/h10-11,13-16,18-20,22-29,31,41H,12,17,21,30,32H2,1-9H3/b11-10+,22-13-,23-14-,27-15+,28-16+,34-19+,35-20+,36-24-,37-25+,38-26+,39-29+,40-31+

InChI Key

IFTRFNLCKUZSNG-VKELBHSXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Fatty alcohol
Fatty acyl
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303574)

Food

Vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Garden tomato (var.) (FooDB: FOOD00173)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00047 g/L	ALOGPS
logP	8.76	ALOGPS
logP	10.65	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	16.64	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	199.58 m³·mol⁻¹	ChemAxon
Polarizability	69.59 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0303574

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015885

KNApSAcK ID

Not Available

Chemspider ID

59696698

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Lycoxanthin (CFc000283090)

MOL for CFc000283090 (Lycoxanthin)

3D MOL for CFc000283090 (Lycoxanthin)

3D SDF for CFc000283090 (Lycoxanthin)

3D-SDF for CFc000283090 (Lycoxanthin)

PDB for CFc000283090 (Lycoxanthin)

3D PDB for CFc000283090 (Lycoxanthin)

SMILES for CFc000283090 (Lycoxanthin)

INCHI for CFc000283090 (Lycoxanthin)

Structure for CFc000283090 (Lycoxanthin)

3D Structure for CFc000283090 (Lycoxanthin)