Record Information |
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Version | 1.0 |
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Creation date | 2020-04-20 17:32:40 UTC |
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Update date | 2020-04-21 18:02:28 UTC |
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Primary ID | FDB112183 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Pantothenol |
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Description | Pantothenol, also known as DL-panthenol, belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Based on a literature review very few articles have been published on Pantothenol. |
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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 | C9H19NO4 |
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IUPAC name | 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide |
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InChI Identifier | InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) |
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InChI Key | SNPLKNRPJHDVJA-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)(CO)C(O)C(=O)NCCCO |
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Average Molecular Weight | 205.2515 |
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Monoisotopic Molecular Weight | 205.131408101 |
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Classification |
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Description | Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty amides |
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Direct Parent | N-acyl amines |
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Alternative Parents | |
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Substituents | - Monosaccharide
- N-acyl-amine
- Carboxamide group
- Secondary carboxylic acid amide
- Secondary alcohol
- Alkanolamine
- Carboxylic acid derivative
- Alcohol
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Organic nitrogen 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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Ontology | No ontology term |
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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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GC-MS | Pantothenol, non-derivatized, GC-MS Spectrum | splash10-0f8a-0911000000-fee05c47b9c7217624f0 | Spectrum | GC-MS | Pantothenol, non-derivatized, GC-MS Spectrum | splash10-0uxr-0910000000-a8b75972916320313b23 | Spectrum | GC-MS | Pantothenol, non-derivatized, GC-MS Spectrum | splash10-0f8a-0911000000-fee05c47b9c7217624f0 | Spectrum | GC-MS | Pantothenol, non-derivatized, GC-MS Spectrum | splash10-0uxr-0910000000-a8b75972916320313b23 | Spectrum | GC-MS | Pantothenol, 4 TMS, GC-MS Spectrum | splash10-0f8a-1921000000-f1d6cd175435f0634e26 | Spectrum | GC-MS | Pantothenol, 3 TMS, GC-MS Spectrum | splash10-0ar9-0940000000-60184a3322815ca33b8c | Spectrum | Predicted GC-MS | Pantothenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0uk9-9800000000-8d98c51203986eae3367 | Spectrum | Predicted GC-MS | Pantothenol, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0kft-7972300000-9bb70f2e8bb63598a2d7 | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , negative | splash10-0udi-0290000000-3a41e17463410b272ba9 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , negative | splash10-0udi-0910000000-f4e5bccdc9f16d066c3c | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , positive | splash10-0c09-0940000000-957d784682c5b786cb11 | 2017-09-14 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-05g0-9510000000-d2d9fa108eddb07460c9 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05fr-9300000000-1f91c942e9bdd6b42509 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-c8a05e05963f03822948 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-2950000000-1783767ddbab04af52e8 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-5900000000-a70488ad2a04bfe4c1b2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-9200000000-09e799aa2d7432cd4670 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-3190000000-cf1eb0adc6af33ccd211 | 2021-10-11 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00dl-9100000000-ecfcc7613f38e3982719 | 2021-10-11 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00dl-9000000000-78f6619c4d8c33412f62 | 2021-10-11 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-3390000000-b4edf6f7542e2777ef5f | 2021-10-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9200000000-7b2930b3e311cd0b08c1 | 2021-10-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-c9bed78704f02ea6f7ea | 2021-10-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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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 | Not Available |
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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 | Not Available |
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Pathways | Not Available |
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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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