| Record Information |
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| Version | 1.0 |
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| Creation date | 2011-09-21 00:12:58 UTC |
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| Update date | 2019-11-26 03:21:02 UTC |
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| Primary ID | FDB022373 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | D-4'-Phosphopantothenate |
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| Description | D-4'-Phosphopantothenate belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. D-4'-Phosphopantothenate is an extremely weak basic (essentially neutral) compound (based on its pKa). D-4'-Phosphopantothenate exists in all living species, ranging from bacteria to humans. D-4'-Phosphopantothenate has been detected, but not quantified in, several different foods, such as mixed nuts, grapefruits, ceylon cinnamons, onion-family vegetables, and horseradish tree. This could make D-4'-phosphopantothenate a potential biomarker for the consumption of these foods. |
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| CAS Number | 5875-50-3 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C9H18NO8P |
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| IUPAC name | 3-{2-hydroxy-3-methyl-3-[(phosphonooxy)methyl]butanamido}propanoic acid |
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| InChI Identifier | InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17) |
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| InChI Key | XHFVGHPGDLDEQO-UHFFFAOYSA-N |
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| Isomeric SMILES | CC(C)(COP(O)(O)=O)C(O)C(=O)NCCC(O)=O |
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| Average Molecular Weight | 299.2149 |
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| Monoisotopic Molecular Weight | 299.077003069 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon 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 | Beta amino acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Beta amino acid or derivatives
- Monoalkyl phosphate
- Fatty amide
- Monosaccharide
- N-acyl-amine
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Alkyl phosphate
- Fatty acyl
- Secondary alcohol
- Carboxamide group
- Secondary carboxylic acid amide
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Organic nitrogen compound
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Disposition | Biological location: |
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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-4'-Phosphopantothenate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000t-9720000000-41704091b1bf13376017 | Spectrum | | Predicted GC-MS | D-4'-Phosphopantothenate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-9421200000-fd48be28cb334abd9b30 | 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 | splash10-0f89-5392000000-359b42878651b9d9c2e4 | 2015-09-14 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ul0-7960000000-5e1d3f9b32192536e41d | 2015-09-14 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-9200000000-f9de3989fd11e22afcbe | 2015-09-14 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-002b-9370000000-f7d945402a704f305bba | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9200000000-14a239b738777adfeee4 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-a3802c65fdf7fe039457 | 2015-09-15 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 128 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | C03492 |
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| Pubchem Compound ID | 131 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | 15905 |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB01016 |
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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 | 41952 |
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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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