Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2007-05-23 05:49:20 UTC |
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Update Date | 2020-02-26 21:26:23 UTC |
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HMDB ID | HMDB0006408 |
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Secondary Accession Numbers | - HMDB0060976
- HMDB06408
- HMDB60976
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Metabolite Identification |
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Common Name | 4-Hydroxy tolbutamide |
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Description | 4-Hydroxy tolbutamide belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. 4-Hydroxy tolbutamide is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 4-Hydroxy tolbutamide. |
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Structure | CCCCNC(=O)NS(=O)(=O)C1=CC=C(CO)C=C1 InChI=1S/C12H18N2O4S/c1-2-3-8-13-12(16)14-19(17,18)11-6-4-10(9-15)5-7-11/h4-7,15H,2-3,8-9H2,1H3,(H2,13,14,16) |
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Synonyms | Value | Source |
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1-Butyl-3-(4-hydroxymethylphenyl)sulfonylurea | ChEBI | Hydroxymethyltolbutamide | ChEBI | Hydroxytolbutamide | ChEBI | Methylhydroxytolbutamide | ChEBI | 1-Butyl-3-(4-hydroxymethylphenyl)sulphonylurea | Generator | 4 Hydroxy tolbutamide | HMDB | 4-Hydroxytolbutamide | HMDB | N-((butylamino)Carbonyl)-4-(hydroxymethyl)benzenesulfonamide | MeSH, HMDB |
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Chemical Formula | C12H18N2O4S |
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Average Molecular Weight | 286.347 |
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Monoisotopic Molecular Weight | 286.098727764 |
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IUPAC Name | 3-butyl-1-[4-(hydroxymethyl)benzenesulfonyl]urea |
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Traditional Name | hydroxytolbutamide |
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CAS Registry Number | 1185112-19-9 |
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SMILES | CCCCNC(=O)NS(=O)(=O)C1=CC=C(CO)C=C1 |
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InChI Identifier | InChI=1S/C12H18N2O4S/c1-2-3-8-13-12(16)14-19(17,18)11-6-4-10(9-15)5-7-11/h4-7,15H,2-3,8-9H2,1H3,(H2,13,14,16) |
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InChI Key | SJRHYONYKZIRPM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzenesulfonamides |
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Direct Parent | Benzenesulfonamides |
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Alternative Parents | |
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Substituents | - Benzenesulfonamide
- Benzenesulfonyl group
- Benzyl alcohol
- Sulfonylurea
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Sulfonyl
- Aminosulfonyl compound
- Carbonic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Primary alcohol
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic alcohol
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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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 | Solid |
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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 | | Show more...
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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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4-Hydroxy tolbutamide,1TMS,isomer #1 | CCCCNC(=O)NS(=O)(=O)C1=CC=C(CO[Si](C)(C)C)C=C1 | 2638.5 | Semi standard non polar | 33892256 | 4-Hydroxy tolbutamide,1TMS,isomer #2 | CCCCN(C(=O)NS(=O)(=O)C1=CC=C(CO)C=C1)[Si](C)(C)C | 2518.8 | Semi standard non polar | 33892256 | 4-Hydroxy tolbutamide,1TMS,isomer #3 | CCCCNC(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(CO)C=C1 | 2501.4 | Semi standard non polar | 33892256 | 4-Hydroxy tolbutamide,2TMS,isomer #1 | CCCCN(C(=O)NS(=O)(=O)C1=CC=C(CO[Si](C)(C)C)C=C1)[Si](C)(C)C | 2544.1 | Semi standard non polar | 33892256 | 4-Hydroxy tolbutamide,2TMS,isomer #1 | CCCCN(C(=O)NS(=O)(=O)C1=CC=C(CO[Si](C)(C)C)C=C1)[Si](C)(C)C | 2584.5 | Standard non polar | 33892256 | 4-Hydroxy tolbutamide,2TMS,isomer #1 | CCCCN(C(=O)NS(=O)(=O)C1=CC=C(CO[Si](C)(C)C)C=C1)[Si](C)(C)C | 3190.5 | Standard polar | 33892256 | 4-Hydroxy tolbutamide,2TMS,isomer #2 | CCCCNC(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(CO[Si](C)(C)C)C=C1 | 2548.1 | Semi standard non polar | 33892256 | 4-Hydroxy tolbutamide,2TMS,isomer #2 | CCCCNC(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(CO[Si](C)(C)C)C=C1 | 2474.1 | Standard non polar | 33892256 | 4-Hydroxy tolbutamide,2TMS,isomer #2 | CCCCNC(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(CO[Si](C)(C)C)C=C1 | 3303.3 | Standard polar | 33892256 | 4-Hydroxy tolbutamide,2TMS,isomer #3 | CCCCN(C(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(CO)C=C1)[Si](C)(C)C | 2437.0 | Semi standard non polar | 33892256 | 4-Hydroxy tolbutamide,2TMS,isomer #3 | CCCCN(C(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(CO)C=C1)[Si](C)(C)C | 2648.0 | Standard non polar | 33892256 | 4-Hydroxy tolbutamide,2TMS,isomer #3 | CCCCN(C(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(CO)C=C1)[Si](C)(C)C | 3245.3 | Standard polar | 33892256 | 4-Hydroxy tolbutamide,3TMS,isomer #1 | CCCCN(C(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(CO[Si](C)(C)C)C=C1)[Si](C)(C)C | 2480.4 | Semi standard non polar | 33892256 | 4-Hydroxy tolbutamide,3TMS,isomer #1 | CCCCN(C(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(CO[Si](C)(C)C)C=C1)[Si](C)(C)C | 2711.4 | Standard non polar | 33892256 | 4-Hydroxy tolbutamide,3TMS,isomer #1 | CCCCN(C(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(CO[Si](C)(C)C)C=C1)[Si](C)(C)C | 2985.8 | Standard polar | 33892256 | 4-Hydroxy tolbutamide,1TBDMS,isomer #1 | CCCCNC(=O)NS(=O)(=O)C1=CC=C(CO[Si](C)(C)C(C)(C)C)C=C1 | 2879.5 | Semi standard non polar | 33892256 | 4-Hydroxy tolbutamide,1TBDMS,isomer #2 | CCCCN(C(=O)NS(=O)(=O)C1=CC=C(CO)C=C1)[Si](C)(C)C(C)(C)C | 2761.1 | Semi standard non polar | 33892256 | 4-Hydroxy tolbutamide,1TBDMS,isomer #3 | CCCCNC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(CO)C=C1 | 2782.0 | Semi standard non polar | 33892256 | 4-Hydroxy tolbutamide,2TBDMS,isomer #1 | CCCCN(C(=O)NS(=O)(=O)C1=CC=C(CO[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C | 3000.4 | Semi standard non polar | 33892256 | 4-Hydroxy tolbutamide,2TBDMS,isomer #1 | CCCCN(C(=O)NS(=O)(=O)C1=CC=C(CO[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C | 2994.0 | Standard non polar | 33892256 | 4-Hydroxy tolbutamide,2TBDMS,isomer #1 | CCCCN(C(=O)NS(=O)(=O)C1=CC=C(CO[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C | 3278.8 | Standard polar | 33892256 | 4-Hydroxy tolbutamide,2TBDMS,isomer #2 | CCCCNC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(CO[Si](C)(C)C(C)(C)C)C=C1 | 3054.8 | Semi standard non polar | 33892256 | 4-Hydroxy tolbutamide,2TBDMS,isomer #2 | CCCCNC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(CO[Si](C)(C)C(C)(C)C)C=C1 | 2896.7 | Standard non polar | 33892256 | 4-Hydroxy tolbutamide,2TBDMS,isomer #2 | CCCCNC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(CO[Si](C)(C)C(C)(C)C)C=C1 | 3374.9 | Standard polar | 33892256 | 4-Hydroxy tolbutamide,2TBDMS,isomer #3 | CCCCN(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(CO)C=C1)[Si](C)(C)C(C)(C)C | 2976.9 | Semi standard non polar | 33892256 | 4-Hydroxy tolbutamide,2TBDMS,isomer #3 | CCCCN(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(CO)C=C1)[Si](C)(C)C(C)(C)C | 3098.2 | Standard non polar | 33892256 | 4-Hydroxy tolbutamide,2TBDMS,isomer #3 | CCCCN(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(CO)C=C1)[Si](C)(C)C(C)(C)C | 3314.3 | Standard polar | 33892256 | 4-Hydroxy tolbutamide,3TBDMS,isomer #1 | CCCCN(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(CO[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C | 3229.9 | Semi standard non polar | 33892256 | 4-Hydroxy tolbutamide,3TBDMS,isomer #1 | CCCCN(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(CO[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C | 3342.4 | Standard non polar | 33892256 | 4-Hydroxy tolbutamide,3TBDMS,isomer #1 | CCCCN(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(CO[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C | 3170.8 | Standard polar | 33892256 |
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