Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 20:26:28 UTC |
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Update Date | 2022-11-23 22:29:17 UTC |
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HMDB ID | HMDB0258723 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid |
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Description | 3-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}propane-1-sulfonic acid 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). Based on a literature review very few articles have been published on 3-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}propane-1-sulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | OCC(CO)(CO)NCCCS(O)(=O)=O InChI=1S/C7H17NO6S/c9-4-7(5-10,6-11)8-2-1-3-15(12,13)14/h8-11H,1-6H2,(H,12,13,14) |
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Synonyms | Value | Source |
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3-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}propane-1-sulfonate | Generator | 3-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}propane-1-sulphonate | Generator | 3-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}propane-1-sulphonic acid | Generator | 3-(Tris(hydroxymethyl)methylamino)-1-propanesulfonic acid | MeSH | Taps CPD | MeSH |
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Chemical Formula | C7H17NO6S |
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Average Molecular Weight | 243.278 |
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Monoisotopic Molecular Weight | 243.077657971 |
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IUPAC Name | 3-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}propane-1-sulfonic acid |
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Traditional Name | taps (buffer) |
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CAS Registry Number | Not Available |
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SMILES | OCC(CO)(CO)NCCCS(O)(=O)=O |
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InChI Identifier | InChI=1S/C7H17NO6S/c9-4-7(5-10,6-11)8-2-1-3-15(12,13)14/h8-11H,1-6H2,(H,12,13,14) |
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InChI Key | YNLCVAQJIKOXER-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 | - Organosulfonic acid
- Sulfonyl
- Alkanesulfonic acid
- 1,2-aminoalcohol
- Secondary aliphatic amine
- Secondary amine
- Organopnictogen compound
- Organic oxygen compound
- Alcohol
- Primary alcohol
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Amine
- Organic oxide
- Hydrocarbon derivative
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Taps,4TMS,isomer #1 | C[Si](C)(C)OCC(CO[Si](C)(C)C)(CO[Si](C)(C)C)NCCCS(=O)(=O)O[Si](C)(C)C | 2283.4 | Semi standard non polar | 33892256 | Taps,4TMS,isomer #1 | C[Si](C)(C)OCC(CO[Si](C)(C)C)(CO[Si](C)(C)C)NCCCS(=O)(=O)O[Si](C)(C)C | 2599.0 | Standard non polar | 33892256 | Taps,4TMS,isomer #1 | C[Si](C)(C)OCC(CO[Si](C)(C)C)(CO[Si](C)(C)C)NCCCS(=O)(=O)O[Si](C)(C)C | 2592.0 | Standard polar | 33892256 | Taps,4TMS,isomer #2 | C[Si](C)(C)OCC(CO[Si](C)(C)C)(CO[Si](C)(C)C)N(CCCS(=O)(=O)O)[Si](C)(C)C | 2413.2 | Semi standard non polar | 33892256 | Taps,4TMS,isomer #2 | C[Si](C)(C)OCC(CO[Si](C)(C)C)(CO[Si](C)(C)C)N(CCCS(=O)(=O)O)[Si](C)(C)C | 2693.7 | Standard non polar | 33892256 | Taps,4TMS,isomer #2 | C[Si](C)(C)OCC(CO[Si](C)(C)C)(CO[Si](C)(C)C)N(CCCS(=O)(=O)O)[Si](C)(C)C | 2811.3 | Standard polar | 33892256 | Taps,4TMS,isomer #3 | C[Si](C)(C)OCC(CO)(CO[Si](C)(C)C)N(CCCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C | 2376.5 | Semi standard non polar | 33892256 | Taps,4TMS,isomer #3 | C[Si](C)(C)OCC(CO)(CO[Si](C)(C)C)N(CCCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C | 2642.4 | Standard non polar | 33892256 | Taps,4TMS,isomer #3 | C[Si](C)(C)OCC(CO)(CO[Si](C)(C)C)N(CCCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C | 2784.2 | Standard polar | 33892256 | Taps,5TMS,isomer #1 | C[Si](C)(C)OCC(CO[Si](C)(C)C)(CO[Si](C)(C)C)N(CCCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C | 2393.3 | Semi standard non polar | 33892256 | Taps,5TMS,isomer #1 | C[Si](C)(C)OCC(CO[Si](C)(C)C)(CO[Si](C)(C)C)N(CCCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C | 2754.0 | Standard non polar | 33892256 | Taps,5TMS,isomer #1 | C[Si](C)(C)OCC(CO[Si](C)(C)C)(CO[Si](C)(C)C)N(CCCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C | 2573.9 | Standard polar | 33892256 | Taps,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)NCCCS(=O)(=O)O[Si](C)(C)C(C)(C)C | 3194.0 | Semi standard non polar | 33892256 | Taps,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)NCCCS(=O)(=O)O[Si](C)(C)C(C)(C)C | 3643.2 | Standard non polar | 33892256 | Taps,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)NCCCS(=O)(=O)O[Si](C)(C)C(C)(C)C | 2882.7 | Standard polar | 33892256 | Taps,4TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)N(CCCS(=O)(=O)O)[Si](C)(C)C(C)(C)C | 3324.3 | Semi standard non polar | 33892256 | Taps,4TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)N(CCCS(=O)(=O)O)[Si](C)(C)C(C)(C)C | 3673.9 | Standard non polar | 33892256 | Taps,4TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)N(CCCS(=O)(=O)O)[Si](C)(C)C(C)(C)C | 3037.3 | Standard polar | 33892256 | Taps,4TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OCC(CO)(CO[Si](C)(C)C(C)(C)C)N(CCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3298.0 | Semi standard non polar | 33892256 | Taps,4TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OCC(CO)(CO[Si](C)(C)C(C)(C)C)N(CCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3659.8 | Standard non polar | 33892256 | Taps,4TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OCC(CO)(CO[Si](C)(C)C(C)(C)C)N(CCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3004.4 | Standard polar | 33892256 | Taps,5TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)N(CCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3521.3 | Semi standard non polar | 33892256 | Taps,5TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)N(CCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3952.2 | Standard non polar | 33892256 | Taps,5TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)N(CCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2948.2 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-4910000000-36c8f610d120debcaa8d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TMS_3_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TMS_3_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TMS_3_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TBDMS_2_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TBDMS_3_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TBDMS_3_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TBDMS_3_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TBDMS_3_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum |
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