Record Information |
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Version | 2.0 |
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Creation Date | 2015-09-08 17:48:45 -0600 |
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Update Date | 2015-09-08 17:48:45 -0600 |
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Secondary Accession Numbers | |
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Identification |
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Name: | Homocysteine |
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Description | |
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Structure | |
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Synonyms: | Value | Source |
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2-Amino-4-mercaptobutyric acid | ChEBI | Hcy | ChEBI | 2-Amino-4-mercaptobutyrate | Generator | (+-)-Homocysteine | HMDB | (S)-2-amino-4-mercapto-Butanoate | HMDB | (S)-2-amino-4-mercapto-Butanoic acid | HMDB | 2-amino-4-mercapto-Butanoate | HMDB | 2-amino-4-mercapto-Butanoic acid | HMDB | 2-amino-4-mercapto-Butyric acid | HMDB | 2-amino-4-mercapto-DL-Butyrate | HMDB | 2-amino-4-mercapto-DL-Butyric acid | HMDB | 2-amino-4-Sulfanylbutanoate | HMDB | 2-amino-4-Sulfanylbutanoic acid | HMDB | D,L-Homocysteine | HMDB | DL-2-amino-4-mercapto-Butyric acid | HMDB | DL-2-amino-4-Mercaptobutyric acid | HMDB | DL-Homocysteine | HMDB | DL-Homocysteine (free base) | HMDB | homo-CYS | HMDB | L-2-amino-4-mercapto-Butyric acid | HMDB | L-Homocysteine | HMDB | Usaf b-12 | HMDB | Homocysteine, L isomer | MeSH, HMDB | Homocysteine, L-isomer | MeSH, HMDB | 2 amino 4 Mercaptobutyric acid | MeSH, HMDB | L-Isomer homocysteine | MeSH, HMDB |
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Chemical Formula: | C4H9NO2S |
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Weight: | Average: 135.185 Monoisotopic: 135.035399227 |
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InChI Key: | FFFHZYDWPBMWHY-UHFFFAOYSA-N |
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InChI: | InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7) |
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CAS number: | Not Available |
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IUPAC Name: | 2-amino-4-sulfanylbutanoic acid |
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Traditional IUPAC Name: | homocysteine |
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SMILES: | NC(CCS)C(O)=O |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). |
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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 | Alpha amino acids |
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Alternative Parents | |
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Substituents | - Alpha-amino acid
- Thia fatty acid
- Fatty acyl
- Fatty acid
- Amino acid
- Alkylthiol
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic nitrogen compound
- Hydrocarbon derivative
- Primary amine
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Primary aliphatic amine
- Organopnictogen compound
- Carbonyl group
- Amine
- Organic oxygen compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Physical Properties |
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State: | Not Available |
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Charge: | 0 |
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Melting point: | Not Available |
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Experimental Properties: | |
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Predicted Properties | |
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Biological Properties |
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Cellular Locations: | Cytoplasm |
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Reactions: | |
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SMPDB Pathways: | |
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KEGG Pathways: | Not Available |
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EcoCyc Pathways: | Not Available |
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Concentrations |
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| Not Available |
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Spectra |
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Spectra: | Spectrum Type | Description | Splash Key | |
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GC-MS | GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized) | splash10-0059-0930000000-b4e6d47b81f1810f1f31 | View in MoNA |
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GC-MS | GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized) | splash10-004i-0910000000-7b3c5664e3b6b1930674 | View in MoNA |
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GC-MS | GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized) | splash10-004i-0910000000-0dbe4ce28b468fb874f0 | View in MoNA |
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GC-MS | GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS) | splash10-00di-9730000000-952f5d413ee77e474820 | View in MoNA |
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GC-MS | GC-MS Spectrum - GC-MS (2 TMS) | splash10-03yi-3900000000-b5bcb65d1cfa2f5b4a83 | View in MoNA |
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GC-MS | GC-MS Spectrum - GC-MS (3 TMS) | splash10-0059-1950000000-09d1f6d02198624082ea | View in MoNA |
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GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0059-0981000000-c6d399e1bddf1f7bc057 | View in MoNA |
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GC-MS | GC-MS Spectrum - GC-EI-TOF (Non-derivatized) | splash10-0059-0930000000-b4e6d47b81f1810f1f31 | View in MoNA |
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GC-MS | GC-MS Spectrum - GC-EI-TOF (Non-derivatized) | splash10-00di-9730000000-952f5d413ee77e474820 | View in MoNA |
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GC-MS | GC-MS Spectrum - GC-MS (Non-derivatized) | splash10-03yi-3900000000-b5bcb65d1cfa2f5b4a83 | View in MoNA |
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GC-MS | GC-MS Spectrum - GC-MS (Non-derivatized) | splash10-0059-1950000000-09d1f6d02198624082ea | View in MoNA |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9000000000-1f800d28bca4b2b7a49f | View in MoNA |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-00dj-9700000000-368cb861e20b107da57a | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-0006-9300000000-a8fd35730e901755194e | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-0a4l-9000000000-0e79cc37f5cb8f05cd37 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-052b-9000000000-694b412a6bed9a77958e | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000f-9700000000-2e1b7e55ed5da543b557 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9100000000-7e82906cac0f17bd5123 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0bvi-9000000000-7c49d870f77950b940a5 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-3900000000-4e1b7a42d769b9c2574c | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-7900000000-35b3c5fd78dec88148fb | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9000000000-533b0cacf1e578850e94 | View in MoNA |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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2D NMR | [1H,13C] 2D NMR Spectrum | Not Available | View in JSpectraViewer |
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References |
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References: | Not Available |
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Synthesis Reference: | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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Links |
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External Links: | Resource | Link |
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CHEBI ID | 17230 | HMDB ID | Not Available | Pubchem Compound ID | 778 | Kegg ID | C05330 | ChemSpider ID | Not Available | Wikipedia ID | Homocysteine | BioCyc ID | Not Available |
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