| Record Information |
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| Version | 1.0 |
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| Creation date | 2011-09-21 00:15:21 UTC |
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| Update date | 2015-07-21 06:57:15 UTC |
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| Primary ID | FDB022524 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Glyceric acid 1,3-biphosphate |
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| Description | 1,3-Bisphosphogylcerate (1,3BPG), also known as PGAP, is a 3-carbon organic molecule present in most, if not all living creatures. It primarily exists as a metabolic intermediate in glycolysis during respiration.
1,3BPG have been recognized as regulatory signal implicated in the control of metabolism, oxygen affinity of red cells and other cellular functions. 1,3BPG concentration in erythrocytes changes in a number of pathological conditions, such as Inherited Phosphoglycerate kinase deficiency in erythrocytes (involved in the synthesis and breakdown of 1,3 BPG). (PMID 3555887)
1,3-bisphosphoglycerate is the anion form of bisphosphoglyceric acid. It is phosphorylated at the number 1 and 3 carbons. The result of this phosphorylation gives 1,3BPG important biological properties such as the ability to phosphorylate ADP to form the energy storage molecule ATP.(wikipedia) [HMDB] |
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| CAS Number | 1981-49-3 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C3H8O10P2 |
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| IUPAC name | {[2-hydroxy-3-(phosphonooxy)propanoyl]oxy}phosphonic acid |
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| InChI Identifier | InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11) |
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| InChI Key | LJQLQCAXBUHEAZ-UHFFFAOYSA-N |
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| Isomeric SMILES | OC(COP(O)(O)=O)C(=O)OP(O)(O)=O |
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| Average Molecular Weight | 266.0371 |
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| Monoisotopic Molecular Weight | 265.9592695 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as acyl monophosphates. These are organic compounds containing a monophosphate linked to an acyl group. They have the general structure R-CO-P(O)(O)OH, R=H or organyl. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Organic phosphoric acids and derivatives |
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| Sub Class | Phosphate esters |
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| Direct Parent | Acyl monophosphates |
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| Alternative Parents | |
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| Substituents | - Acyl monophosphate
- Glyceric_acid
- Monoalkyl phosphate
- Monosaccharide
- Alkyl phosphate
- Carboxylic acid salt
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organic salt
- 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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| 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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| Predicted GC-MS | Glyceric acid 1,3-biphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-9500000000-cb3071f9249ee92b7d2c | Spectrum | | Predicted GC-MS | Glyceric acid 1,3-biphosphate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-9230000000-4f86f41b27dd191408b9 | 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 | splash10-014i-1950000000-2cde7b5739871a882542 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014m-3910000000-72f2c46eab2036938056 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000f-9500000000-c835034f0ac11618922d | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03fr-6190000000-6f4870543fc6131d14a7 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9000000000-d9d9c6d217a255d791fd | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-1fef400a1ea8ca54c802 | 2015-09-15 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 663 |
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| ChEMBL ID | CHEMBL2074701 |
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| KEGG Compound ID | C00236 |
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| Pubchem Compound ID | 683 |
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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 | HMDB01270 |
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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 | 34342 |
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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 | 1,3-Biphosphoglycerate |
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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 | show |
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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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