ChemFOnt: Showing chemical card for DL-Homocysteic acid (CFc000231052)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:59:06 UTC

Chemfont ID

CFc000231052

Molecule Identification

Common Name

DL-Homocysteic acid

Definition

homocysteic acid, also known as homocysteate, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). A non-proteinogenic alpha-amino acid that is homocysteine in which the thiol group has benn oxidised to the corresponding sulfonic acid. homocysteic acid is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-4-sulfobutyric acid	ChEBI
2-Amino-4-sulfobutyrate	Generator
2-Amino-4-sulphobutyrate	Generator
2-Amino-4-sulphobutyric acid	Generator
Homocysteate	Generator
DL-Homocysteate	Generator
Homocysteic acid	MeSH
Homocysteic acid, (DL)-isomer	MeSH
Homocysteic acid, monosodium salt	MeSH
Homocysteic acid, sodium salt, (+-)-isomer	MeSH
Homocysteic acid, monosodium salt, (+-)-isomer	MeSH
2-Amino-4-sulfobutanoic acid	MeSH
Homocysteic acid, (D)-isomer	MeSH
(DL)-Homocysteic acid	MeSH
Homocysteic acid, (L)-isomer	MeSH

Chemical Formula

C₄H₉NO₅S

Average Molecular Weight

183.18

Monoisotopic Molecular Weight

183.020143568

IUPAC Name

2-amino-4-sulfobutanoic acid

Traditional Name

2-amino-4-sulfobutanoic acid

CAS Registry Number

Not Available

SMILES

NC(CCS(O)(=O)=O)C(O)=O

InChI Identifier

InChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)

InChI Key

VBOQYPQEPHKASR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Thia fatty acid
Fatty acid
Fatty acyl
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Carbonyl group
Amine
Organic nitrogen compound
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	64.3 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-2.9	ChemAxon
logS	-0.45	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	9.51	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	117.69 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	35.3 m³·mol⁻¹	ChemAxon
Polarizability	15.69 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

Not Available

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

Homocysteic acid

METLIN ID

Not Available

PubChem Compound

92117

PDB ID

Not Available

ChEBI ID

90324

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for DL-Homocysteic acid (CFc000231052)

MOL for CFc000231052 (DL-Homocysteic acid)

3D MOL for CFc000231052 (DL-Homocysteic acid)

3D SDF for CFc000231052 (DL-Homocysteic acid)

3D-SDF for CFc000231052 (DL-Homocysteic acid)

PDB for CFc000231052 (DL-Homocysteic acid)

3D PDB for CFc000231052 (DL-Homocysteic acid)

SMILES for CFc000231052 (DL-Homocysteic acid)

INCHI for CFc000231052 (DL-Homocysteic acid)

Structure for CFc000231052 (DL-Homocysteic acid)

3D Structure for CFc000231052 (DL-Homocysteic acid)