ChemFOnt: Showing chemical card for (R)-Pantothenic acid 4'-O-b-D-glucoside (CFc000015045)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:04:03 UTC

Chemfont ID

CFc000015045

Molecule Identification

Common Name

(R)-Pantothenic acid 4'-O-b-D-glucoside

Definition

(R)-Pantothenic acid 4'-O-b-D-glucoside is found in garden tomato. (R)-Pantothenic acid 4'-O-b-D-glucoside is isolated from tomato juice.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(R)-Pantothenate 4'-O-b-D-glucoside	Generator
3-[(1,2-Dihydroxy-3,3-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butylidene)amino]propanoate	Generator

Chemical Formula

C₁₅H₂₇NO₁₀

Average Molecular Weight

381.3756

Monoisotopic Molecular Weight

381.163496089

IUPAC Name

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

Traditional Name

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

CAS Registry Number

29493-59-2

SMILES

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

InChI Identifier

InChI=1S/C15H27NO10/c1-15(2,12(23)13(24)16-4-3-8(18)19)6-25-14-11(22)10(21)9(20)7(5-17)26-14/h7,9-12,14,17,20-23H,3-6H2,1-2H3,(H,16,24)(H,18,19)

InChI Key

GMURXYJSTRMISD-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
Secondary alcohol
Acetal
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Polyol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxide
Alcohol
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Carbonyl group
Primary alcohol
Organic oxygen compound
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0033965)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033965)

Source

Endogenous

Endogenous (HMDB: HMDB0033965)

Plant

Plant (HMDB: HMDB0033965)

Animal

Animal (HMDB: HMDB0033965)

Exogenous

Food

Food (HMDB: HMDB0033965)

Vegetable

Fruit vegetable

Garden tomato (FooDB: FOOD00171)

Exogenous (HMDB: HMDB0033965)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0033965)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0033965)

Lipid metabolism pathway (HMDB: HMDB0033965)

Biochemical process

Lipid transport (HMDB: HMDB0033965)

Role

Biological role

Energy source (HMDB: HMDB0033965)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	66.6 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-3.1	ChemAxon
logS	-0.76	ALOGPS
pKa (Strongest Acidic)	4.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.01 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	83.92 m³·mol⁻¹	ChemAxon
Polarizability	36.9 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

HMDB0033965

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012194

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

14132229

PDB ID

Not Available

ChEBI ID

168031

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (R)-Pantothenic acid 4'-O-b-D-glucoside (CFc000015045)

MOL for CFc000015045 ((R)-Pantothenic acid 4'-O-b-D-glucoside)

3D MOL for CFc000015045 ((R)-Pantothenic acid 4'-O-b-D-glucoside)

3D SDF for CFc000015045 ((R)-Pantothenic acid 4'-O-b-D-glucoside)

3D-SDF for CFc000015045 ((R)-Pantothenic acid 4'-O-b-D-glucoside)

PDB for CFc000015045 ((R)-Pantothenic acid 4'-O-b-D-glucoside)

3D PDB for CFc000015045 ((R)-Pantothenic acid 4'-O-b-D-glucoside)

SMILES for CFc000015045 ((R)-Pantothenic acid 4'-O-b-D-glucoside)

INCHI for CFc000015045 ((R)-Pantothenic acid 4'-O-b-D-glucoside)

Structure for CFc000015045 ((R)-Pantothenic acid 4'-O-b-D-glucoside)

3D Structure for CFc000015045 ((R)-Pantothenic acid 4'-O-b-D-glucoside)