ChemFOnt: Showing chemical card for (R)-4'-phosphonatopantothenate(3-) (CFc000043112)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:46:01 UTC

Chemfont ID

CFc000043112

Molecule Identification

Common Name

(R)-4'-phosphonatopantothenate(3-)

Definition

(R)-4'-phosphonatopantothenate(3-) is also known as (R)-4'-Phosphopantothenic acid or Phosphopantothenic acid, calcium salt, (R)-isomer. (R)-4'-phosphonatopantothenate(3-) is considered to be soluble (in water) and acidic

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
D-4'-Phosphopantothenic acid	Generator
4'-Phosphopantothenate	MeSH
Phosphopantothenic acid	MeSH
Phosphopantothenic acid, calcium salt (2:1)	MeSH
Phosphopantothenic acid, calcium salt, (R)-isomer	MeSH
(R)-4'-Phosphopantothenate	HMDB
4'-P-Pantothenate	HMDB

Chemical Formula

C₉H₁₈NO₈P

Average Molecular Weight

299.2149

Monoisotopic Molecular Weight

299.077003069

IUPAC Name

3-{2-hydroxy-3-methyl-3-[(phosphonooxy)methyl]butanamido}propanoic acid

Traditional Name

3-{2-hydroxy-3-methyl-3-[(phosphonooxy)methyl]butanamido}propanoic acid

CAS Registry Number

5875-50-3

SMILES

CC(C)(COP(O)(O)=O)C(O)C(O)=NCCC(O)=O

InChI Identifier

InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)

InChI Key

XHFVGHPGDLDEQO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Beta amino acids and derivatives

Alternative Parents

Substituents

Beta amino acid or derivatives
Monoalkyl phosphate
Fatty amide
Monosaccharide
N-acyl-amine
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Secondary alcohol
Carboxamide group
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062700)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	8.51 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-1.5	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	1.79	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.39 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	62.38 m³·mol⁻¹	ChemAxon
Polarizability	26.6 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0062700

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022373

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

131

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (R)-4'-phosphonatopantothenate(3-) (CFc000043112)

MOL for CFc000043112 ((R)-4'-phosphonatopantothenate(3-))

3D MOL for CFc000043112 ((R)-4'-phosphonatopantothenate(3-))

3D SDF for CFc000043112 ((R)-4'-phosphonatopantothenate(3-))

3D-SDF for CFc000043112 ((R)-4'-phosphonatopantothenate(3-))

PDB for CFc000043112 ((R)-4'-phosphonatopantothenate(3-))

3D PDB for CFc000043112 ((R)-4'-phosphonatopantothenate(3-))

SMILES for CFc000043112 ((R)-4'-phosphonatopantothenate(3-))

INCHI for CFc000043112 ((R)-4'-phosphonatopantothenate(3-))

Structure for CFc000043112 ((R)-4'-phosphonatopantothenate(3-))

3D Structure for CFc000043112 ((R)-4'-phosphonatopantothenate(3-))