ChemFOnt: Showing chemical card for S-Allylmercapturic acid (CFc000220809)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:40:11 UTC

Chemfont ID

CFc000220809

Molecule Identification

Common Name

S-Allylmercapturic acid

Definition

S-Allylmercapturic acid, also known as S-allylmercaptate, 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. Based on a literature review very few articles have been published on S-Allylmercapturic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
S-Allylmercaptate	Generator
S-Allylmercaptic acid	Generator
Allylmercaptate	HMDB
Allylmercaptic acid	HMDB

Chemical Formula

C₈H₁₃NO₃S

Average Molecular Weight

203.26

Monoisotopic Molecular Weight

203.061614457

IUPAC Name

(2S)-2-[(1-hydroxyethylidene)amino]-3-(prop-2-en-1-ylsulfanyl)propanoic acid

Traditional Name

(2S)-2-[(1-hydroxyethylidene)amino]-3-(prop-2-en-1-ylsulfanyl)propanoic acid

CAS Registry Number

None

SMILES

[H][C@](CSCC=C)(N=C(C)O)C(O)=O

InChI Identifier

InChI=1S/C8H13NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)/t7-/m1/s1

InChI Key

LKRAEHUDIUJBSF-SSDOTTSWSA-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
S-alkyl-l-cysteine
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Allyl sulfur compound
Carboxylic acid
Monocarboxylic acid or derivatives
Thioether
Sulfenyl compound
Dialkylthioether
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0240556)

Food

Herb and spice

Herb

Garlic (HMDB: HMDB0240556)

Vegetable

Onion-family vegetable

Onion family vegetables (HMDB: HMDB0240556)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.95 g/L	ALOGPS
logP	0.45	ALOGPS
logP	1.12	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	4.06	ChemAxon
pKa (Strongest Basic)	1.25	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.89 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	52.05 m³·mol⁻¹	ChemAxon
Polarizability	20.87 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0240556

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093754

KNApSAcK ID

Not Available

Chemspider ID

8640899

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10465488

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for S-Allylmercapturic acid (CFc000220809)

MOL for CFc000220809 (S-Allylmercapturic acid)

3D MOL for CFc000220809 (S-Allylmercapturic acid)

3D SDF for CFc000220809 (S-Allylmercapturic acid)

3D-SDF for CFc000220809 (S-Allylmercapturic acid)

PDB for CFc000220809 (S-Allylmercapturic acid)

3D PDB for CFc000220809 (S-Allylmercapturic acid)

SMILES for CFc000220809 (S-Allylmercapturic acid)

INCHI for CFc000220809 (S-Allylmercapturic acid)

Structure for CFc000220809 (S-Allylmercapturic acid)

3D Structure for CFc000220809 (S-Allylmercapturic acid)