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CHEBI:90001 - cystathionine ketimine
| Formula | C7H9NO4S |
| Net Charge | 0 |
| Average Mass | 203.219 |
| Monoisotopic Mass | 203.02523 |
| SMILES | O=C(O)C1=N[C@@H](C(=O)O)CCSC1 |
| InChI | InChI=1S/C7H9NO4S/c9-6(10)4-1-2-13-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/t4-/m1/s1 |
| InChIKey | XJUQJVUYGRTQGI-SCSAIBSYSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Homo sapiens (ncbitaxon:9606) | |||
| urine (BTO:0001419) | PubMed (3254164) | ||
| brain (BTO:0000142) | PubMed (9232634) | ||
| Bos taurus (ncbitaxon:9913) | brain (BTO:0000142) | PubMed (2213011) | Detected in bovine cerebellum. |
| Rattus norvegicus (ncbitaxon:10116) | blood serum (BTO:0000133) | PubMed (22001859) |
| Roles Classification |
|---|
| Chemical Roles: | reactive oxygen species generator Any entity used to generate reactive oxygen species. Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid). Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| Biological Roles: | human urinary metabolite Any metabolite (endogenous or exogenous) found in human urine samples. rat metabolite Any mammalian metabolite produced during a metabolic reaction in rat (Rattus norvegicus). mammalian metabolite Any animal metabolite produced during a metabolic reaction in mammals. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| cystathionine ketimine (CHEBI:90001) has role human urinary metabolite (CHEBI:84087) |
| cystathionine ketimine (CHEBI:90001) has role mammalian metabolite (CHEBI:75768) |
| cystathionine ketimine (CHEBI:90001) has role rat metabolite (CHEBI:86264) |
| cystathionine ketimine (CHEBI:90001) has role reactive oxygen species generator (CHEBI:70982) |
| cystathionine ketimine (CHEBI:90001) is a 1-thia-4-azacyclohepta-3-ene-3,5-dicarboxylic acid (CHEBI:177367) |
| cystathionine ketimine (CHEBI:90001) is a sulfur-containing amino acid (CHEBI:26834) |
| cystathionine ketimine (CHEBI:90001) is conjugate acid of (R)-cystathionine ketimine(2−) (CHEBI:233695) |
| Incoming Relation(s) |
| (R)-cystathionine ketimine(2−) (CHEBI:233695) is conjugate base of cystathionine ketimine (CHEBI:90001) |
| IUPAC Name |
|---|
| (5R)-2,5,6,7-tetrahydro-1,4-thiazepine-3,5-dicarboxylic acid |
| Synonyms | Source |
|---|---|
| (R)-2,5,6,7-tetrahydro-1,4-thiazepine-3,5-dicarboxylic acid | ChEBI |
| (5R)-1-thia-4-azacyclohepta-3-ene-3,5-dicarboxylic acid | ChEBI |
| Manual Xrefs | Databases |
|---|---|
| HMDB0002015 | HMDB |
| FDB022797 | FooDB |
| 119692 | ChemSpider |
| CPD-16729 | MetaCyc |
| Registry Numbers | Sources |
|---|---|
| CAS:87254-95-3 | ChemIDplus |
| Citations |
|---|