| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 05:52:41 UTC |
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| Update Date | 2016-11-09 01:21:20 UTC |
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| Accession Number | CHEM035551 |
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| Identification |
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| Common Name | Taurocyamine |
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| Class | Small Molecule |
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| Description | The N-amidino derivative of taurine. |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 2-{[amino(imino)methyl]amino}ethanesulfonic acid | ChEBI | | Guanidinoethane sulfonic acid | ChEBI | | N-(Aminoiminomethyl) taurine | ChEBI | | 2-{[amino(imino)methyl]amino}ethanesulfonate | Generator | | 2-{[amino(imino)methyl]amino}ethanesulphonate | Generator | | 2-{[amino(imino)methyl]amino}ethanesulphonic acid | Generator | | Guanidinoethane sulfonate | Generator | | Guanidinoethane sulphonate | Generator | | Guanidinoethane sulphonic acid | Generator | | 2-{Carbamimidamido}ethanesulfonate | HMDB | | 2-{Carbamimidamido}ethanesulfonic acid | HMDB | | Guanidinoethanesulfonate | HMDB | | Guanidinoethanesulfonic acid | HMDB | | Guanidinoethyl sulfonate | HMDB, MeSH | | Guanodinoethane sulfonate | MeSH, HMDB |
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| Chemical Formula | C3H9N3O3S |
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| Average Molecular Mass | 167.187 g/mol |
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| Monoisotopic Mass | 167.036 g/mol |
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| CAS Registry Number | 543-18-0 |
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| IUPAC Name | 2-[(diaminomethylidene)amino]ethane-1-sulfonic acid |
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| Traditional Name | 2-[(diaminomethylidene)amino]ethanesulfonic acid |
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| SMILES | NC(N)=NCCS(O)(=O)=O |
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| InChI Identifier | InChI=1S/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9) |
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| InChI Key | JKLRIMRKZBSSED-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Organic sulfonic acids and derivatives |
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| Sub Class | Organosulfonic acids and derivatives |
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| Direct Parent | Organosulfonic acids |
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| Alternative Parents | |
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| Substituents | - Alkanesulfonic acid
- Sulfonyl
- Organosulfonic acid
- Guanidine
- Carboximidamide
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organonitrogen compound
- Imine
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9000000000-5d0ff50ed9e292bc5761 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-2900000000-d81934294777501815ce | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0rr9-6900000000-b75d6cbc0d63f52cdcf6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03dl-9000000000-5c6e66d0f7839693913a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-4900000000-4f6a8534ca438c883a3b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-6900000000-f233f7d655f669f23b46 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-6712fd95b9d7a75c12d6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01b9-0900000000-1483b170415943fe383e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00si-7900000000-ecfd95be7aa1dee6d471 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9100000000-bedf4a24c6d82b196676 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0wmi-5900000000-4a6adc3b34ab304ba24e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0hmx-9600000000-b0c43f891c3c12e0805b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-10c47a8556e23a2ec467 | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB0003584 |
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| FooDB ID | FDB023202 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | 6962 |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | 61635 |
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| ChEBI ID | 17228 |
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| PubChem Compound ID | 68340 |
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| Kegg Compound ID | C01959 |
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| YMDB ID | Not Available |
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| ECMDB ID | M2MDB005673 |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | | 1. Kai M, Miyazaki T, Ohkura Y: High-performance liquid chromatographic measurement of guanidino compounds of clinical importance in human urine and serum by pre-column fluorescence derivatization using benzoin. J Chromatogr. 1984 Nov 28;311(2):257-66. | | 2. Tanaka A, Takahashi Y, Mizokuchi M, Shimada N, Koide H: Plasma, urinary, and erythrocyte concentrations of guanidino compounds in patients with chronic renal failure. Ren Fail. 1999 Sep;21(5):499-514. | | 3. Nakada T, Kwee IL: Guanidinoethane sulfate: brain pH alkaline shifter. Neuroreport. 1993 Aug;4(8):1035-8. | | 4. Sergeeva OA, Chepkova AN, Haas HL: Guanidinoethyl sulphonate is a glycine receptor antagonist in striatum. Br J Pharmacol. 2002 Nov;137(6):855-60. |
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