Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:40:01 UTC |
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Update date | 2015-07-21 06:58:00 UTC |
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Primary ID | FDB024110 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | D-Pantothenoyl-L-cysteine |
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Description | D-Pantothenoyl-L-cysteine belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. D-Pantothenoyl-L-cysteine is an extremely weak basic (essentially neutral) compound (based on its pKa). D-Pantothenoyl-L-cysteine exists in all living organisms, ranging from bacteria to humans. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C12H22N2O6S |
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IUPAC name | (2R)-2-{3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanamido}-3-sulfanylpropanoic acid |
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InChI Identifier | InChI=1S/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/t7-,9-/m0/s1 |
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InChI Key | QSYCTARXWYLMOF-CBAPKCEASA-N |
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Isomeric SMILES | CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(O)=O |
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Average Molecular Weight | 322.378 |
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Monoisotopic Molecular Weight | 322.119857136 |
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Classification |
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Description | Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Peptidomimetics |
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Sub Class | Hybrid peptides |
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Direct Parent | Hybrid peptides |
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Alternative Parents | |
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Substituents | - Hybrid peptide
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- N-acyl-l-alpha-amino acid
- Cysteine or derivatives
- Beta amino acid or derivatives
- Alpha-amino acid or derivatives
- Fatty amide
- Monosaccharide
- N-acyl-amine
- Fatty acyl
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxamide group
- Carboxylic acid derivative
- Carboxylic acid
- Alkylthiol
- Monocarboxylic acid or derivatives
- Organic nitrogen compound
- Organopnictogen compound
- Alcohol
- Organic oxide
- Hydrocarbon derivative
- Organonitrogen compound
- Carbonyl group
- Organic oxygen compound
- Primary alcohol
- Organooxygen compound
- Organosulfur compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Source: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | D-Pantothenoyl-L-cysteine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0uk9-6931000000-1ff79a87bb5d68b86a7a | Spectrum | Predicted GC-MS | D-Pantothenoyl-L-cysteine, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-6934240000-a68d9ecdade43ddbdff8 | Spectrum | Predicted GC-MS | D-Pantothenoyl-L-cysteine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | D-Pantothenoyl-L-cysteine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-05fr-1937000000-554b650bf87d2950daa8 | 2015-09-14 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0kou-4911000000-0af94c33dbb350edcea6 | 2015-09-14 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-8900000000-a36735225b47636cd7cb | 2015-09-14 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-3598000000-29c450146ff75faa2aa0 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ab9-6971000000-b4be5af001097dfff94c | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-9600000000-8ecde22009211664336f | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0109000000-441198db040b055e9e10 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0596-1912000000-b32a056115d8990b657f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-6900000000-36870cbd66ac4adfa84e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0409000000-b7fbc6f7034121ae2073 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00dl-4944000000-fd8a4fcca6cc1be29805 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01wf-9500000000-157bcba6f56ab54bc08e | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 389202 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C04079 |
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Pubchem Compound ID | 440217 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB06834 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | |
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Pathways | |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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