Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 22:20:14 UTC |
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Update Date | 2021-09-26 22:53:35 UTC |
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HMDB ID | HMDB0245246 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)- |
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Description | Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)-, also known as 3-(naphthalene-2-sulfonamido)-3-[(2-phenylethyl)-C-hydroxycarbonimidoyl]propanoate, belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (s)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)- 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 | OC(=O)CC(NS(=O)(=O)C1=CC2=CC=CC=C2C=C1)C(=O)NCCC1=CC=CC=C1 InChI=1S/C22H22N2O5S/c25-21(26)15-20(22(27)23-13-12-16-6-2-1-3-7-16)24-30(28,29)19-11-10-17-8-4-5-9-18(17)14-19/h1-11,14,20,24H,12-13,15H2,(H,23,27)(H,25,26) |
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Synonyms | Value | Source |
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3-(Naphthalene-2-sulfonamido)-3-[(2-phenylethyl)-C-hydroxycarbonimidoyl]propanoate | HMDB | 3-(Naphthalene-2-sulphonamido)-3-[(2-phenylethyl)-C-hydroxycarbonimidoyl]propanoate | HMDB | 3-(Naphthalene-2-sulphonamido)-3-[(2-phenylethyl)-C-hydroxycarbonimidoyl]propanoic acid | HMDB |
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Chemical Formula | C22H22N2O5S |
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Average Molecular Weight | 426.49 |
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Monoisotopic Molecular Weight | 426.12494299 |
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IUPAC Name | 3-(naphthalene-2-sulfonamido)-3-[(2-phenylethyl)carbamoyl]propanoic acid |
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Traditional Name | 3-(naphthalene-2-sulfonamido)-3-[(2-phenylethyl)carbamoyl]propanoic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)CC(NS(=O)(=O)C1=CC2=CC=CC=C2C=C1)C(=O)NCCC1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C22H22N2O5S/c25-21(26)15-20(22(27)23-13-12-16-6-2-1-3-7-16)24-30(28,29)19-11-10-17-8-4-5-9-18(17)14-19/h1-11,14,20,24H,12-13,15H2,(H,23,27)(H,25,26) |
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InChI Key | VMYREBYTVVSDDK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
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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 | Aspartic acid and derivatives |
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Alternative Parents | |
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Substituents | - Aspartic acid or derivatives
- Naphthalene sulfonic acid or derivatives
- 2-naphthalene sulfonic acid or derivatives
- Naphthalene sulfonamide
- 2-naphthalene sulfonamide
- Alpha-amino acid amide
- Naphthalene
- Monocyclic benzene moiety
- Fatty amide
- N-acyl-amine
- Fatty acyl
- Benzenoid
- Organosulfonic acid amide
- Aminosulfonyl compound
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Sulfonyl
- Carboxamide group
- Secondary carboxylic acid amide
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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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Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)-,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CC(C(=O)NCCC1=CC=CC=C1)N([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1 | 3627.1 | Semi standard non polar | 33892256 | Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)-,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CC(C(=O)NCCC1=CC=CC=C1)N([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1 | 3659.0 | Standard non polar | 33892256 | Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)-,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CC(C(=O)NCCC1=CC=CC=C1)N([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1 | 4841.2 | Standard polar | 33892256 | Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)-,2TMS,isomer #2 | C[Si](C)(C)OC(=O)CC(NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C(=O)N(CCC1=CC=CC=C1)[Si](C)(C)C | 3643.3 | Semi standard non polar | 33892256 | Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)-,2TMS,isomer #2 | C[Si](C)(C)OC(=O)CC(NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C(=O)N(CCC1=CC=CC=C1)[Si](C)(C)C | 3629.7 | Standard non polar | 33892256 | Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)-,2TMS,isomer #2 | C[Si](C)(C)OC(=O)CC(NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C(=O)N(CCC1=CC=CC=C1)[Si](C)(C)C | 4707.4 | Standard polar | 33892256 | Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)-,2TMS,isomer #3 | C[Si](C)(C)N(CCC1=CC=CC=C1)C(=O)C(CC(=O)O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1 | 3660.9 | Semi standard non polar | 33892256 | Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)-,2TMS,isomer #3 | C[Si](C)(C)N(CCC1=CC=CC=C1)C(=O)C(CC(=O)O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1 | 3670.3 | Standard non polar | 33892256 | Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)-,2TMS,isomer #3 | C[Si](C)(C)N(CCC1=CC=CC=C1)C(=O)C(CC(=O)O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1 | 4933.5 | Standard polar | 33892256 | Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)-,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CC(C(=O)N(CCC1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1 | 3611.5 | Semi standard non polar | 33892256 | Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)-,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CC(C(=O)N(CCC1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1 | 3762.6 | Standard non polar | 33892256 | Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)-,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CC(C(=O)N(CCC1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1 | 4577.2 | Standard polar | 33892256 | Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)-,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NCCC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1 | 4168.9 | Semi standard non polar | 33892256 | Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)-,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NCCC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1 | 4125.5 | Standard non polar | 33892256 | Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)-,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NCCC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1 | 4777.8 | Standard polar | 33892256 | Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)-,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)CC(NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C(=O)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C | 4179.0 | Semi standard non polar | 33892256 | Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)-,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)CC(NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C(=O)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C | 4060.1 | Standard non polar | 33892256 | Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)-,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)CC(NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C(=O)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C | 4707.3 | Standard polar | 33892256 | Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)-,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(CCC1=CC=CC=C1)C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1 | 4193.9 | Semi standard non polar | 33892256 | Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)-,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(CCC1=CC=CC=C1)C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1 | 4110.1 | Standard non polar | 33892256 | Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)-,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(CCC1=CC=CC=C1)C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1 | 4858.5 | Standard polar | 33892256 | Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)-,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1 | 4365.5 | Semi standard non polar | 33892256 | Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)-,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1 | 4447.1 | Standard non polar | 33892256 | Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)-,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1 | 4600.8 | Standard polar | 33892256 |
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Spectra |
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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 - Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)- GC-MS (Non-derivatized) - 70eV, Positive | splash10-053b-8894000000-dec50ea6be23067186c5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)- GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)- GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)- GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)- GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)- GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)- GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)- GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)- 10V, Positive-QTOF | splash10-05di-0700900000-6747338a9bdba041dafc | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)- 20V, Positive-QTOF | splash10-054o-0930000000-2c50d6baac7936874ae5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)- 40V, Positive-QTOF | splash10-054o-1900000000-d2f7e9fd099bbc2f09a3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)- 10V, Negative-QTOF | splash10-004i-0001900000-256285efb958461daa49 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)- 20V, Negative-QTOF | splash10-057l-3978600000-59455c130d32c2cd7a4f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)- 40V, Negative-QTOF | splash10-0006-9732000000-ef41ad9fa3cb3c315ca4 | 2021-10-12 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 11203522 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 22170993 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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