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 09:57:33 UTC |
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Update Date | 2021-09-26 23:04:35 UTC |
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HMDB ID | HMDB0252173 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Fasidotril |
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Description | Fasidotril belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on Fasidotril. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fasidotril is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fasidotril 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 | CC(NC(=O)C(CSC(C)=O)CC1=CC2=C(OCO2)C=C1)C(=O)OCC1=CC=CC=C1 InChI=1S/C23H25NO6S/c1-15(23(27)28-12-17-6-4-3-5-7-17)24-22(26)19(13-31-16(2)25)10-18-8-9-20-21(11-18)30-14-29-20/h3-9,11,15,19H,10,12-14H2,1-2H3,(H,24,26) |
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Synonyms | Value | Source |
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3-(Acetylsulfanyl)-2-[(2H-1,3-benzodioxol-5-yl)methyl]-N-[1-(benzyloxy)-1-oxopropan-2-yl]propanimidate | HMDB | 3-(Acetylsulphanyl)-2-[(2H-1,3-benzodioxol-5-yl)methyl]-N-[1-(benzyloxy)-1-oxopropan-2-yl]propanimidate | HMDB | 3-(Acetylsulphanyl)-2-[(2H-1,3-benzodioxol-5-yl)methyl]-N-[1-(benzyloxy)-1-oxopropan-2-yl]propanimidic acid | HMDB |
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Chemical Formula | C23H25NO6S |
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Average Molecular Weight | 443.51 |
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Monoisotopic Molecular Weight | 443.140258703 |
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IUPAC Name | benzyl 2-{2-[(acetylsulfanyl)methyl]-3-(2H-1,3-benzodioxol-5-yl)propanamido}propanoate |
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Traditional Name | benzyl 2-{2-[(acetylsulfanyl)methyl]-3-(2H-1,3-benzodioxol-5-yl)propanamido}propanoate |
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CAS Registry Number | Not Available |
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SMILES | CC(NC(=O)C(CSC(C)=O)CC1=CC2=C(OCO2)C=C1)C(=O)OCC1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C23H25NO6S/c1-15(23(27)28-12-17-6-4-3-5-7-17)24-22(26)19(13-31-16(2)25)10-18-8-9-20-21(11-18)30-14-29-20/h3-9,11,15,19H,10,12-14H2,1-2H3,(H,24,26) |
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InChI Key | KKBIUAUSZKGNOA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | N-acyl-alpha amino acids and derivatives |
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Alternative Parents | |
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Substituents | - Alpha-amino acid ester
- N-acyl-alpha amino acid or derivatives
- Alanine or derivatives
- Benzyloxycarbonyl
- Benzodioxole
- Monocyclic benzene moiety
- Fatty amide
- Fatty acyl
- Benzenoid
- Carboxamide group
- Carboxylic acid ester
- Secondary carboxylic acid amide
- Thiocarboxylic acid ester
- Carbothioic s-ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Acetal
- Thiocarboxylic acid or derivatives
- Sulfenyl compound
- Organoheterocyclic compound
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Organopnictogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 | | 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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Fasidotril,1TMS,isomer #1 | CC(=O)SCC(CC1=CC=C2OCOC2=C1)C(=O)N(C(C)C(=O)OCC1=CC=CC=C1)[Si](C)(C)C | 3348.4 | Semi standard non polar | 33892256 | Fasidotril,1TMS,isomer #1 | CC(=O)SCC(CC1=CC=C2OCOC2=C1)C(=O)N(C(C)C(=O)OCC1=CC=CC=C1)[Si](C)(C)C | 3206.8 | Standard non polar | 33892256 | Fasidotril,1TMS,isomer #1 | CC(=O)SCC(CC1=CC=C2OCOC2=C1)C(=O)N(C(C)C(=O)OCC1=CC=CC=C1)[Si](C)(C)C | 4673.1 | Standard polar | 33892256 | Fasidotril,1TBDMS,isomer #1 | CC(=O)SCC(CC1=CC=C2OCOC2=C1)C(=O)N(C(C)C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C | 3548.5 | Semi standard non polar | 33892256 | Fasidotril,1TBDMS,isomer #1 | CC(=O)SCC(CC1=CC=C2OCOC2=C1)C(=O)N(C(C)C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C | 3423.0 | Standard non polar | 33892256 | Fasidotril,1TBDMS,isomer #1 | CC(=O)SCC(CC1=CC=C2OCOC2=C1)C(=O)N(C(C)C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C | 4685.0 | Standard polar | 33892256 |
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