ChemFOnt: Showing chemical card for N-Acetyldjenkolic acid (CFc000010662)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:58:10 UTC

Chemfont ID

CFc000010662

Molecule Identification

Common Name

N-Acetyldjenkolic acid

Definition

N-Acetyldjenkolic acid is isolated from Acacia farnesiana (sweet acacia

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-Acetyldjenkolate	Generator
2-Amino-3-{[({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)methyl]sulfanyl}propanoate	HMDB
2-Amino-3-{[({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulphanyl)methyl]sulphanyl}propanoate	HMDB
2-Amino-3-{[({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulphanyl)methyl]sulphanyl}propanoic acid	HMDB

Chemical Formula

C₉H₁₆N₂O₅S₂

Average Molecular Weight

296.364

Monoisotopic Molecular Weight

296.050063012

IUPAC Name

2-amino-3-{[({2-carboxy-2-[(Z)-(1-hydroxyethylidene)amino]ethyl}sulfanyl)methyl]sulfanyl}propanoic acid

Traditional Name

2-amino-3-{[({2-carboxy-2-[(Z)-(1-hydroxyethylidene)amino]ethyl}sulfanyl)methyl]sulfanyl}propanoic acid

CAS Registry Number

None

SMILES

C\C(O)=N\C(CSCSCC(N)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C9H16N2O5S2/c1-5(12)11-7(9(15)16)3-18-4-17-2-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)

InChI Key

KXLLUVVNYPFZTI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Cysteine or derivatives
Alpha-amino acid
Dicarboxylic acid or derivatives
Thioacetal
Acetamide
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Dialkylthioether
Sulfenyl compound
Thioether
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary amine
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029421)
Cytoplasm (HMDB: HMDB0029421)

Source

Endogenous

Endogenous (HMDB: HMDB0029421)

Exogenous

Food

Food (HMDB: HMDB0029421)

Exogenous (HMDB: HMDB0029421)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.22 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-2.6	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	1.8	ChemAxon
pKa (Strongest Basic)	9.47	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.21 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	68.94 m³·mol⁻¹	ChemAxon
Polarizability	29.96 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

HMDB0029421

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000519

KNApSAcK ID

Not Available

Chemspider ID

35032868

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78061794

PDB ID

Not Available

ChEBI ID

174810

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-Acetyldjenkolic acid (CFc000010662)

MOL for CFc000010662 (N-Acetyldjenkolic acid)

3D MOL for CFc000010662 (N-Acetyldjenkolic acid)

3D SDF for CFc000010662 (N-Acetyldjenkolic acid)

3D-SDF for CFc000010662 (N-Acetyldjenkolic acid)

PDB for CFc000010662 (N-Acetyldjenkolic acid)

3D PDB for CFc000010662 (N-Acetyldjenkolic acid)

SMILES for CFc000010662 (N-Acetyldjenkolic acid)

INCHI for CFc000010662 (N-Acetyldjenkolic acid)

Structure for CFc000010662 (N-Acetyldjenkolic acid)

3D Structure for CFc000010662 (N-Acetyldjenkolic acid)