ChemFOnt: Showing chemical card for (2S,5R)-2,6-Diamino-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid (CFc000225687)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:49:18 UTC

Chemfont ID

CFc000225687

Molecule Identification

Common Name

(2S,5R)-2,6-Diamino-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid

Definition

(2S,5R)-2,6-Diamino-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid, also known as hydroxylysine-galactose or beta-1-galactosyl-O-hydroxylysine, belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review very few articles have been published on (2S,5R)-2,6-Diamino-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S,5R)-2,6-Diamino-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate	Generator
Hydroxylysine-galactose	HMDB
beta-1-Galactosyl-O-hydroxylysine	HMDB
Galactosylhydroxylysine	HMDB

Chemical Formula

C₁₂H₂₄N₂O₈

Average Molecular Weight

324.3276

Monoisotopic Molecular Weight

324.153265754

IUPAC Name

2,6-diamino-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoic acid

Traditional Name

2,6-diamino-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoic acid

CAS Registry Number

Not Available

SMILES

NCC(CCC(N)C(O)=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C12H24N2O8/c13-3-5(1-2-6(14)11(19)20)21-12-10(18)9(17)8(16)7(4-15)22-12/h5-10,12,15-18H,1-4,13-14H2,(H,19,20)

InChI Key

OWGKYELXGFKIHH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Methoxybenzene
Alkyl aryl ether
Thiazolidinedione
Monocyclic benzene moiety
Dicarboximide
Thiazolidine
Thiocarbamic acid derivative
Carboxylic acid derivative
Ether
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxide
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	60.4 g/L	ALOGPS
logP	-3.7	ALOGPS
logP	-6.3	ChemAxon
logS	-0.73	ALOGPS
pKa (Strongest Acidic)	1.85	ChemAxon
pKa (Strongest Basic)	9.8	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	188.72 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	71.58 m³·mol⁻¹	ChemAxon
Polarizability	31.86 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0246151

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011652

KNApSAcK ID

Not Available

Chemspider ID

4293563

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5118786

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S,5R)-2,6-Diamino-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid (CFc000225687)

MOL for CFc000225687 ((2S,5R)-2,6-Diamino-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid)

3D MOL for CFc000225687 ((2S,5R)-2,6-Diamino-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid)

3D SDF for CFc000225687 ((2S,5R)-2,6-Diamino-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid)

3D-SDF for CFc000225687 ((2S,5R)-2,6-Diamino-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid)

PDB for CFc000225687 ((2S,5R)-2,6-Diamino-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid)

3D PDB for CFc000225687 ((2S,5R)-2,6-Diamino-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid)

SMILES for CFc000225687 ((2S,5R)-2,6-Diamino-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid)

INCHI for CFc000225687 ((2S,5R)-2,6-Diamino-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid)

Structure for CFc000225687 ((2S,5R)-2,6-Diamino-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid)

3D Structure for CFc000225687 ((2S,5R)-2,6-Diamino-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid)