| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-27 01:46:54 UTC |
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| Update Date | 2016-11-09 01:22:35 UTC |
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| Accession Number | CHEM041996 |
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| Identification |
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| Common Name | 3-phospho-D-glycerate |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 3-Phospho-(R)-glycerate | ChEBI | | 3-Phospho-D-glycerate | ChEBI | | 3-Phosphoglycerate | ChEBI | | 3-Phospho-(R)-glyceric acid | Generator | | 3-Phospho-D-glyceric acid | Generator | | 3-Phosphoglyceric acid | Generator | | D-Glyceric acid 3-phosphoric acid | Generator | | (2R)-2-Hydroxy-3-(phosphonatooxy)propanoic acid | HMDB | | (2R)-2-Hydroxy-3-(phosphonooxy)propanoic acid | HMDB | | 2-Hydroxy-3-(phosphonatooxy)propanoate | HMDB | | D-(-)-3-Phosphoglyceric acid | HMDB | | D-3-Phosphoglyceric acid | HMDB | | D-Glyceric acid 3-phosphate | HMDB | | Glycerate 3-phosphate | MeSH | | 3-Phosphoglycerate, trisodium salt | MeSH | | 3-Phosphoglycerate, monosodium salt | MeSH | | 3-Phosphoglycerate, (R)-isomer | MeSH | | D-Glycerate 3-phosphate | ChEBI |
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| Chemical Formula | C3H7O7P |
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| Average Molecular Mass | 186.057 g/mol |
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| Monoisotopic Mass | 185.993 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | (2R)-2-hydroxy-3-(phosphonooxy)propanoic acid |
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| Traditional Name | D-glycerate 3-phosphate |
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| SMILES | O[C@H](COP(O)(O)=O)C(O)=O |
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| InChI Identifier | InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1 |
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| InChI Key | OSJPPGNTCRNQQC-UWTATZPHSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbohydrates and carbohydrate conjugates |
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| Direct Parent | Sugar acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Glyceric_acid
- Monoalkyl phosphate
- Alpha-hydroxy acid
- Hydroxy acid
- Monosaccharide
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Alkyl phosphate
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Carboxylic acid
- Alcohol
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-9200000000-2d6f0050126bbc72d771 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-03dj-9150000000-ebe296689ddfcee96d61 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , negative | splash10-00kb-9500000000-3a504199c8820dbd44a1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00kr-2900000000-97a3da464b710b2684a9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kv-8900000000-f897e638356fb29020cb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9100000000-655876160dc523273c42 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-003r-5900000000-b5d234c9dd7df3920489 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9100000000-6b06c4977ed320e922a2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-69afa1a98654e3a171ea | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-9000000000-e64736ac1f9d1f7dd9ef | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-9000000000-b24e251f42140de98ced | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-9000000000-7c1557a43a172be0e63d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004j-9000000000-0b41dc890757740bbb51 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9000000000-a5e502a2627af2048a1f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-a5e502a2627af2048a1f | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | DB04510 |
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| HMDB ID | HMDB0060180 |
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| FooDB ID | FDB030460 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | C00019551 |
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| BiGG ID | Not Available |
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| BioCyc ID | G3P |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | 3-Phosphoglyceric_acid |
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| Chemspider ID | 388326 |
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| ChEBI ID | 17794 |
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| PubChem Compound ID | 439183 |
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| Kegg Compound ID | C00197 |
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| YMDB ID | YMDB00756 |
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| ECMDB ID | ECMDB21645 |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | | 1. Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. |
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