| Common Name |
S-(3-oxo-3-carboxy-n-propyl)cysteine
| Description |
S-(3-oxo-3-carboxy-n-propyl)cysteine is a cystathionine metabolite found in the urine of cystathioninuria patients; has a priming effect on 02- generation in human neutrophils (Biochemical and Biophysical Research Communications. Volume 269, Issue 2 , 16 March 2000, Pages 297-301 ).
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
| Synonyms |
Not Available
| Chemical Formlia |
C7H11NO5S
| Average Molecliar Weight |
221.231
| Monoisotopic Molecliar Weight |
221.035793157
| IUPAC Name |
4-[(2-amino-2-carboxyethyl)slifanyl]-2-oxobutanoic acid
| Traditional Name |
4-[(2-amino-2-carboxyethyl)slifanyl]-2-oxobutanoic acid
| CAS Registry Number |
Not Available
| SMILES |
NC(CSCCC(=O)C(O)=O)C(O)=O
| InChI Identifier |
InChI=1S/C7H11NO5S/c8-4(6(10)11)3-14-2-1-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)
| InChI Key |
MXVUEJUCBIAFCN-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as cysteine and derivatives. These are compounds containing cysteine or a derivative thereof resliting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organic acids and derivatives
| Sub Class |
Carboxylic acids and derivatives
| Direct Parent |
Cysteine and derivatives
| Alternative Parents |
Alpha amino acids
Thia fatty acids
Short-chain keto acids and derivatives
Dicarboxylic acids and derivatives
Alpha-keto acids and derivatives
Alpha-hydroxy ketones
Amino acids
Slifenyl compounds
Dialkylthioethers
Carboxylic acids
Organopnictogen compounds
Organic oxides
Monoalkylamines
Hydrocarbon derivatives
| Substituents |
Cysteine or derivatives
Alpha-amino acid
Thia fatty acid
Short-chain keto acid
Alpha-keto acid
Dicarboxylic acid or derivatives
Fatty acyl
Keto acid
Alpha-hydroxy ketone
Amino acid
Ketone
Carboxylic acid
Dialkylthioether
Slifenyl compound
Thioether
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organoslifur compound
Primary amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Amine
Organopnictogen compound
Organic oxygen compound
Aliphatic acyclic compound
| Molecliar Framework |
Aliphatic acyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
| Biofunction |
Protein synthesis, amino acid biosynthesis
| Application |
Not Available
| Cellliar locations |
Not Available
| Physical Properties |
| State |
Solid
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility5.24 mg/mLALOGPS
logP-2.6ALOGPS
logP-2.7ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)1.76ChemAxon
pKa (Strongest Basic)8.94ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area117.69 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.05 m3·mol-1ChemAxon
Polarizability20.8 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
Not Available
| Biological Properties |
| Cellliar Locations |
Not Available
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB022861
| KNApSAcK ID |
Not Available
| Chemspider ID |
13628297
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB02135
| Metagene Link |
HMDB02135
| METLIN ID |
6503
| PubChem Compound |
21252272
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Cholesterol
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 16357196