ChemFOnt: Showing chemical card for 3-{[1-hydroxy-3,3-dimethyl-2-(sulfooxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butylidene]amino}propanoic acid (CFc000149061)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:30:36 UTC

Chemfont ID

CFc000149061

Molecule Identification

Common Name

3-{[1-hydroxy-3,3-dimethyl-2-(sulfooxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butylidene]amino}propanoic acid

Definition

3-{[1-hydroxy-3,3-dimethyl-2-(sulfooxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butylidene]amino}propanoic acid 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 3-{[1-hydroxy-3,3-dimethyl-2-(sulfooxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butylidene]amino}propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-{[1-hydroxy-3,3-dimethyl-2-(sulfooxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butylidene]amino}propanoate	Generator
3-{[1-hydroxy-3,3-dimethyl-2-(sulphooxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butylidene]amino}propanoate	Generator
3-{[1-hydroxy-3,3-dimethyl-2-(sulphooxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butylidene]amino}propanoic acid	Generator

Chemical Formula

C₁₅H₂₇NO₁₃S

Average Molecular Weight

461.44

Monoisotopic Molecular Weight

461.120311107

IUPAC Name

3-{[1-hydroxy-3,3-dimethyl-2-(sulfooxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butylidene]amino}propanoic acid

Traditional Name

3-{[1-hydroxy-3,3-dimethyl-2-(sulfooxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butylidene]amino}propanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)(COC1OC(CO)C(O)C(O)C1O)C(OS(O)(=O)=O)C(O)=NCCC(O)=O

InChI Identifier

InChI=1S/C15H27NO13S/c1-15(2,6-27-14-11(22)10(21)9(20)7(5-17)28-14)12(29-30(24,25)26)13(23)16-4-3-8(18)19/h7,9-12,14,17,20-22H,3-6H2,1-2H3,(H,16,23)(H,18,19)(H,24,25,26)

InChI Key

YFANYNDJPBPXJU-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
Monosaccharide
Oxane
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Secondary alcohol
Acetal
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Polyol
Propargyl-type 1,3-dipolar organic compound
Organic oxide
Alcohol
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic oxygen compound
Primary alcohol
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	16.8 g/L	ALOGPS
logP	-2	ALOGPS
logP	-6.4	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	-5.6	ChemAxon
pKa (Strongest Basic)	11.21	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	232.87 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	94.44 m³·mol⁻¹	ChemAxon
Polarizability	42.49 Å³	ChemAxon
Number of Rings	1	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

HMDB0168653

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

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 3-{[1-hydroxy-3,3-dimethyl-2-(sulfooxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butylidene]amino}propanoic acid (CFc000149061)

MOL for CFc000149061 (3-{[1-hydroxy-3,3-dimethyl-2-(sulfooxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butylidene]amino}propanoic acid)

3D MOL for CFc000149061 (3-{[1-hydroxy-3,3-dimethyl-2-(sulfooxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butylidene]amino}propanoic acid)

3D SDF for CFc000149061 (3-{[1-hydroxy-3,3-dimethyl-2-(sulfooxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butylidene]amino}propanoic acid)

3D-SDF for CFc000149061 (3-{[1-hydroxy-3,3-dimethyl-2-(sulfooxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butylidene]amino}propanoic acid)

PDB for CFc000149061 (3-{[1-hydroxy-3,3-dimethyl-2-(sulfooxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butylidene]amino}propanoic acid)

3D PDB for CFc000149061 (3-{[1-hydroxy-3,3-dimethyl-2-(sulfooxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butylidene]amino}propanoic acid)

SMILES for CFc000149061 (3-{[1-hydroxy-3,3-dimethyl-2-(sulfooxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butylidene]amino}propanoic acid)

INCHI for CFc000149061 (3-{[1-hydroxy-3,3-dimethyl-2-(sulfooxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butylidene]amino}propanoic acid)

Structure for CFc000149061 (3-{[1-hydroxy-3,3-dimethyl-2-(sulfooxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butylidene]amino}propanoic acid)

3D Structure for CFc000149061 (3-{[1-hydroxy-3,3-dimethyl-2-(sulfooxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butylidene]amino}propanoic acid)