ChemFOnt: Showing chemical card for Galactosylpyridinoline (CFc000232112)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:01:01 UTC

Chemfont ID

CFc000232112

Molecule Identification

Common Name

Galactosylpyridinoline

Definition

Galactosylpyridinoline belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review very few articles have been published on Galactosylpyridinoline.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₄H₃₈N₄O₁₃

Average Molecular Weight

590.583

Monoisotopic Molecular Weight

590.2435373

IUPAC Name

4-(2-amino-2-carboxyethyl)-3-(3-amino-3-carboxypropyl)-1-(5-amino-5-carboxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentyl)-5-hydroxypyridin-1-ium

Traditional Name

4-(2-amino-2-carboxyethyl)-3-(3-amino-3-carboxypropyl)-1-(5-amino-5-carboxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentyl)-5-hydroxypyridin-1-ium

CAS Registry Number

Not Available

SMILES

NC(CCC(C[N+]1=CC(O)=C(CC(N)C(O)=O)C(CCC(N)C([O-])=O)=C1)OC1OC(CO)C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C24H38N4O13/c25-13(21(34)35)3-1-10-6-28(8-16(30)12(10)5-15(27)23(38)39)7-11(2-4-14(26)22(36)37)40-24-20(33)19(32)18(31)17(9-29)41-24/h6,8,11,13-15,17-20,24,29,31-33H,1-5,7,9,25-27H2,(H3-,30,34,35,36,37,38,39)

InChI Key

JSIZNMXPORTGJM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Alpha-amino acid
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Hydroxypyridine
Aralkylamine
Monosaccharide
Oxane
Pyridine
Pyridinium
Heteroaromatic compound
Amino acid or derivatives
Carboxylic acid salt
Amino acid
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Primary aliphatic amine
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organic salt
Alcohol
Organic zwitterion
Carbonyl group
Primary amine
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Amine
Organic oxygen compound
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.07 g/L	ALOGPS
logP	-3.7	ALOGPS
logP	-15	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	0.74	ChemAxon
pKa (Strongest Basic)	9.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	316.28 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	147.26 m³·mol⁻¹	ChemAxon
Polarizability	58.18 Å³	ChemAxon
Number of Rings	2	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

HMDB0252583

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11239142

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22227531

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Galactosylpyridinoline (CFc000232112)

MOL for CFc000232112 (Galactosylpyridinoline)

3D MOL for CFc000232112 (Galactosylpyridinoline)

3D SDF for CFc000232112 (Galactosylpyridinoline)

3D-SDF for CFc000232112 (Galactosylpyridinoline)

PDB for CFc000232112 (Galactosylpyridinoline)

3D PDB for CFc000232112 (Galactosylpyridinoline)

SMILES for CFc000232112 (Galactosylpyridinoline)

INCHI for CFc000232112 (Galactosylpyridinoline)

Structure for CFc000232112 (Galactosylpyridinoline)

3D Structure for CFc000232112 (Galactosylpyridinoline)