| Record Information |
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| Version | 5.0 |
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| Status | Detected and Quantified |
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| Creation Date | 2005-11-16 15:48:42 UTC |
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| Update Date | 2021-09-14 15:44:43 UTC |
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| HMDB ID | HMDB0000625 |
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| Secondary Accession Numbers | - HMDB0003373
- HMDB00625
- HMDB03373
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| Metabolite Identification |
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| Common Name | Gluconic acid |
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| Description | Gluconic acid, also known as D-gluconic acid, D-gluconate or (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid (also named dextronic acid), is the C1-oxidized form of D-glucose where the aldehyde group has become oxidized to the corresponding carboxylic acid. Gluconic acid 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. In aqueous solution, gluconic acid exists in equilibrium with the cyclic ester glucono delta-lactone. Gluconic acid occurs naturally in fruit, honey, kombucha tea and wine. The salts of gluconic acid are known as "gluconates". Gluconic acid, gluconate salts, and gluconate esters occur widely in nature because such species arise from the oxidation of glucose. Gluconic acid exists in all living species, ranging from bacteria to plants to humans. The metabolism of gluconate is well characterized in prokaryotes where it is known to be degraded following phosphorylation by gluconokinase. Glucokinase activity has also been detected in mammals, including humans (PMID: 24896608 ). Gluconic acid is produced in the gluconate shunt pathway. In the gluconate shunt, glucose is oxidized by glucose dehydrogenase (also called glucose oxidase) to furnish gluconate, the form in which D-gluconic acid is present at physiological pH. Subsequently, gluconate is phosphorylated by the action of gluconate kinase to produce 6-phosphogluconate, which is the second intermediate of the pentose phosphate pathway. This gluconate shunt is mainly found in plants, algae, cyanobacteria and some bacteria, which all use the Entner–Doudoroff pathway to degrade glucose or gluconate; this generates 2-keto-3-deoxygluconate-6-phosphate, which is then cleaved to generate pyruvate and glyceraldehyde 3-phosphate. Glucose dehydrogenase and gluconate kinase activities are also present in mammals, fission yeast, and flies. Gluconic acid has many industrial uses. It is used as a drug as part of electrolyte supplementation in total parenteral nutrition. It is also used in cleaning products where it helps cleaning up mineral deposits. Gluconic acid or Gluconic acid is used to maintain the cation-anion balance on electrolyte solutions. In humans, gluconic acid is involved in the metabolic disorder called the transaldolase deficiency. Gluconic acid has been found to be a metabolite in Aspergillus (Hugo Vanden Bossche, D.W.R. Mackenzie and G. Cauwenbergh. Aspergillus and Aspergillosis, 1987). |
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| Structure | OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1 |
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| Synonyms | | Value | Source |
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| (2R,3S,4R,5R)-2,3,4,5,6-Pentahydroxyhexanoic acid | ChEBI | | D-Gluco-hexonic acid | ChEBI | | D-Gluconsaeure | ChEBI | | D-Glukonsaeure | ChEBI | | Dextronic acid | ChEBI | | Glycogenic acid | ChEBI | | Hexonic acid | ChEBI | | Maltonic acid | ChEBI | | D-Gluconate | Kegg | | (2R,3S,4R,5R)-2,3,4,5,6-Pentahydroxyhexanoate | Generator | | D-Gluco-hexonate | Generator | | Dextronate | Generator | | Glycogenate | Generator | | Hexonate | Generator | | Maltonate | Generator | | D-Gluconic acid | Generator | | Gluconate | Generator | | 2,3,4,5,6-Pentahydroxy-hexanoate | HMDB | | 2,3,4,5,6-Pentahydroxy-hexanoic acid | HMDB | | 2,3,4,5,6-Pentahydroxyhexanoate | HMDB | | 2,3,4,5,6-Pentahydroxyhexanoic acid | HMDB | | GCO | HMDB | | Glosanto | HMDB | | Glyconate | HMDB | | Glyconic acid | HMDB | | Pentahydroxycaproate | HMDB | | Pentahydroxycaproic acid | HMDB | | Boron gluconate | HMDB | | Gluconic acid, (113)indium-labeled | HMDB | | Gluconic acid, calcium salt | HMDB | | Gluconic acid, cesium(+3) salt | HMDB | | Gluconic acid, lanthanum(+3) salt | HMDB | | Gluconic acid, sodium salt | HMDB | | Gluconic acid, strontium (2:1) salt | HMDB | | Magnerot | HMDB | | Manganese gluconate | HMDB | | Sodium gluconate | HMDB | | Zinc gluconate | HMDB | | Gluconic acid, (159)dysprosium-labeled salt | HMDB | | Gluconic acid, aluminum (3:1) salt | HMDB | | Gluconic acid, ammonium salt | HMDB | | Gluconic acid, magnesium (2:1) salt | HMDB | | Gluconic acid, (14)C-labeled | HMDB | | Gluconic acid, 1-(14)C-labeled | HMDB | | Gluconic acid, 6-(14)C-labeled | HMDB | | Gluconic acid, cobalt (2:1) salt | HMDB | | Gluconic acid, copper salt | HMDB | | Gluconic acid, manganese (2:1) salt | HMDB | | Gluconic acid, potassium salt | HMDB | | Gluconic acid, tin(+2) salt | HMDB | | Gluconic acid, zinc salt | HMDB | | Lithium gluconate | HMDB | | Magnesium gluconate | HMDB | | Gluconic acid, (99)technecium (5+) salt | HMDB | | Gluconic acid, fe(+2) salt, dihydrate | HMDB | | Gluconic acid, monolithium salt | HMDB | | Gluconic acid, monopotassium salt | HMDB | | Gluconic acid, monosodium salt | HMDB |
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| Chemical Formula | C6H12O7 |
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| Average Molecular Weight | 196.1553 |
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| Monoisotopic Molecular Weight | 196.058302738 |
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| IUPAC Name | (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid |
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| Traditional Name | gluconate |
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| CAS Registry Number | 526-95-4 |
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| SMILES | OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O |
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| InChI Identifier | InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1 |
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| InChI Key | RGHNJXZEOKUKBD-SQOUGZDYSA-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 | - Gluconic_acid
- Medium-chain hydroxy acid
- Medium-chain fatty acid
- Beta-hydroxy acid
- Hydroxy fatty acid
- Alpha-hydroxy acid
- Fatty acyl
- Fatty acid
- Hydroxy acid
- Monosaccharide
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Polyol
- Monocarboxylic acid or derivatives
- Alcohol
- Carbonyl group
- Primary alcohol
- 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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| Ontology |
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| Physiological effect | Health effect: |
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| Disposition | Source: Biological location: |
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| Role | Industrial application: |
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| Physical Properties |
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| State | Solid |
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| Experimental Molecular Properties | | Property | Value | Reference |
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| Melting Point | 113 - 118 °C | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | 316 mg/mL at 25 °C | MERCK INDEX (1996) | | LogP | Not Available | Not Available |
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| Predicted Molecular Properties | |
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| Predicted Spectral Properties | Collision Cross SectionsRetention IndicesUnderivatizedNot Available Derivatized| Derivative | Value | Reference |
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| Gluconic acid,1TMS,#1 | 1796.6599 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,1TMS,#2 | 1788.3965 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,1TMS,#3 | 1752.8835 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,1TMS,#4 | 1757.2677 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,1TMS,#5 | 1754.6307 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,1TMS,#6 | 1778.3014 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,2TMS,#1 | 1868.4076 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,2TMS,#2 | 1836.5844 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,2TMS,#3 | 1832.4916 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,2TMS,#4 | 1851.6511 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,2TMS,#5 | 1857.6763 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,2TMS,#6 | 1849.5695 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,2TMS,#7 | 1840.5764 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,2TMS,#8 | 1849.4078 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,2TMS,#9 | 1850.7557 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,2TMS,#10 | 1819.9187 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,2TMS,#11 | 1830.8099 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,2TMS,#12 | 1835.8865 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,2TMS,#13 | 1826.4819 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,2TMS,#14 | 1825.1493 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,2TMS,#15 | 1823.3158 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,3TMS,#1 | 1886.7275 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,3TMS,#2 | 1890.1084 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,3TMS,#3 | 1909.4395 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,3TMS,#4 | 1900.2803 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,3TMS,#5 | 1884.3506 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,3TMS,#6 | 1902.6725 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,3TMS,#7 | 1898.4072 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,3TMS,#8 | 1883.2155 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,3TMS,#9 | 1892.481 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,3TMS,#10 | 1883.7317 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,3TMS,#11 | 1884.9755 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,3TMS,#12 | 1903.8809 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,3TMS,#13 | 1895.7681 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,3TMS,#14 | 1891.7379 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,3TMS,#15 | 1897.486 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,3TMS,#16 | 1893.7332 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,3TMS,#17 | 1874.5233 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,3TMS,#18 | 1878.3564 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,3TMS,#19 | 1883.4312 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,3TMS,#20 | 1854.0168 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,4TMS,#1 | 1919.4891 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,4TMS,#2 | 1939.4493 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,4TMS,#3 | 1948.6931 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,4TMS,#4 | 1931.827 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,4TMS,#5 | 1936.2369 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,4TMS,#6 | 1945.335 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,4TMS,#7 | 1928.576 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,4TMS,#8 | 1936.6599 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,4TMS,#9 | 1943.0398 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,4TMS,#10 | 1926.5513 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,4TMS,#11 | 1919.444 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,4TMS,#12 | 1938.2098 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,4TMS,#13 | 1939.9801 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,4TMS,#14 | 1931.9026 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,4TMS,#15 | 1922.0884 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,5TMS,#1 | 1927.1543 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,5TMS,#2 | 1942.2068 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,5TMS,#3 | 1935.722 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,5TMS,#4 | 1931.0043 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,5TMS,#5 | 1910.6855 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,5TMS,#6 | 1935.921 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,6TMS,#1 | 1983.7383 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,1TBDMS,#1 | 2088.9329 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,1TBDMS,#2 | 2075.1648 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,1TBDMS,#3 | 2032.3948 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,1TBDMS,#4 | 2021.6534 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,1TBDMS,#5 | 2056.916 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,1TBDMS,#6 | 2063.8726 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,2TBDMS,#1 | 2316.1753 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,2TBDMS,#2 | 2288.497 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,2TBDMS,#3 | 2282.6145 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,2TBDMS,#4 | 2329.772 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,2TBDMS,#5 | 2319.346 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,2TBDMS,#6 | 2311.1724 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,2TBDMS,#7 | 2291.0847 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,2TBDMS,#8 | 2325.5234 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,2TBDMS,#9 | 2319.862 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,2TBDMS,#10 | 2267.5598 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,2TBDMS,#11 | 2303.518 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,2TBDMS,#12 | 2304.3699 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,2TBDMS,#13 | 2284.7 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,2TBDMS,#14 | 2293.4507 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,2TBDMS,#15 | 2298.1772 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,3TBDMS,#1 | 2520.2078 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,3TBDMS,#2 | 2532.8328 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,3TBDMS,#3 | 2577.9595 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,3TBDMS,#4 | 2559.7812 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,3TBDMS,#5 | 2521.443 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,3TBDMS,#6 | 2586.8408 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,3TBDMS,#7 | 2568.5745 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,3TBDMS,#8 | 2562.101 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,3TBDMS,#9 | 2563.418 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,3TBDMS,#10 | 2551.5273 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,3TBDMS,#11 | 2532.0923 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,3TBDMS,#12 | 2578.2761 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,3TBDMS,#13 | 2575.2588 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,3TBDMS,#14 | 2565.9656 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,3TBDMS,#15 | 2577.8345 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,3TBDMS,#16 | 2570.6123 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,3TBDMS,#17 | 2534.1228 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,3TBDMS,#18 | 2550.2126 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,3TBDMS,#19 | 2555.8982 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,3TBDMS,#20 | 2526.3079 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,4TBDMS,#1 | 2766.5496 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,4TBDMS,#2 | 2821.5789 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,4TBDMS,#3 | 2802.5627 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,4TBDMS,#4 | 2810.2388 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,4TBDMS,#5 | 2802.1257 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,4TBDMS,#6 | 2793.9048 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,4TBDMS,#7 | 2803.1726 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,4TBDMS,#8 | 2798.213 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,4TBDMS,#9 | 2792.2253 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,4TBDMS,#10 | 2773.7283 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,4TBDMS,#11 | 2798.6758 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,4TBDMS,#12 | 2799.5425 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,4TBDMS,#13 | 2790.875 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,4TBDMS,#14 | 2786.922 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,4TBDMS,#15 | 2762.0205 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,5TBDMS,#1 | 3009.3574 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,5TBDMS,#2 | 3005.2454 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,5TBDMS,#3 | 2991.4736 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,5TBDMS,#4 | 2988.2048 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,5TBDMS,#5 | 2988.2761 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,5TBDMS,#6 | 2997.1082 | https://arxiv.org/abs/1905.12712 | | Gluconic acid,6TBDMS,#1 | 3213.8252 | Lange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584. |
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| GC-MS| Spectrum Type | Description | Splash Key | Deposition Date | View |
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| GC-MS | GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized) | splash10-0002-0932000000-202af87cea2d1f7184ab | 2014-06-16 | View Spectrum | | GC-MS | GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized) | splash10-005a-0920000000-2308d9356bc5bb01420e | 2014-06-16 | View Spectrum | | GC-MS | GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized) | splash10-014j-0950000000-61ab7adf15e353df4ba2 | 2014-06-16 | View Spectrum | | GC-MS | GC-MS Spectrum - GC-MS (6 TMS) | splash10-0le9-1964000000-5eb7d6777170e1ad5fa0 | 2014-06-16 | View Spectrum | | GC-MS | GC-MS Spectrum - GC-EI-TOF (Non-derivatized) | splash10-0002-0932000000-202af87cea2d1f7184ab | 2017-09-12 | View Spectrum | | GC-MS | GC-MS Spectrum - GC-MS (Non-derivatized) | splash10-0le9-1964000000-5eb7d6777170e1ad5fa0 | 2017-09-12 | View Spectrum | | GC-MS | GC-MS Spectrum - GC-EI-TOF (Non-derivatized) | splash10-0002-0931000000-b07fcc4ac1e6701d32c8 | 2017-09-12 | View Spectrum | | GC-MS | GC-MS Spectrum - GC-EI-TOF (Non-derivatized) | splash10-0fr2-0930000000-181f7b697b591cf8080b | 2017-09-12 | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-06tu-9500000000-ebe398c88f74bb51e702 | 2016-09-22 | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (6 TMS) - 70eV, Positive | splash10-03fr-6121297000-698854fa2453487a1d69 | 2017-10-06 | View Spectrum | | MS | Mass Spectrum (Electron Ionization) | splash10-06tu-9500000000-abc0b019db16afd3352b | 2021-09-05 | View Spectrum | | MS | Mass Spectrum (Electron Ionization) | splash10-0a4i-8900000000-5b42adf83e422cffefb6 | 2021-09-18 | View Spectrum | | MS | Mass Spectrum (Electron Ionization) | splash10-0a4i-9800000000-24fa3ff739ff064312ab | 2021-09-18 | View Spectrum |
LC-MS/MS| Spectrum Type | Description | Splash Key | Deposition Date | View |
|---|
| LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-06vj-1900000000-78e4a5d92be678c068e4 | 2012-07-24 | View Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-03ds-5900000000-f5d8284baa473ce9d77f | 2012-07-24 | View Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-014i-9500000000-7c5b20eef98d0e3d6cbb | 2012-07-24 | View Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative | splash10-0002-0900000000-b2632ca9154cc5e44438 | 2012-08-31 | View Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative | splash10-002b-5900000000-4a3066f9dfd6653682fb | 2012-08-31 | View Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative | splash10-004i-9000000000-50f63dfd017a8380a47c | 2012-08-31 | View Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative | splash10-056r-9000000000-91ccf7c8949c1c9d852a | 2012-08-31 | View Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative | splash10-0a6r-9000000000-6e40f1cebd8b460016b3 | 2012-08-31 | View Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-0002-0900000000-b2632ca9154cc5e44438 | 2017-09-14 | View Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-002b-5900000000-cf9b480ac397acfebc71 | 2017-09-14 | View Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-004i-9000000000-eca61f6a9c0f1d06e84d | 2017-09-14 | View Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-056r-9000000000-91ccf7c8949c1c9d852a | 2017-09-14 | View Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-0a6r-9000000000-6e40f1cebd8b460016b3 | 2017-09-14 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004j-2900000000-42150530e3232b66059b | 2016-09-12 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-9500000000-763d7b03787732284c19 | 2016-09-12 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0bvi-9100000000-040569af699927ca6859 | 2016-09-12 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-05ic-9800000000-3571d4f2ff79bc0d7fa0 | 2016-09-12 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052r-9400000000-3cb207fadbe1fcae5cb7 | 2016-09-12 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9100000000-8c900935a94065d0938b | 2016-09-12 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-9100000000-ff1473e44b436e4f8fa5 | 2021-09-06 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a6r-9000000000-aac8778b161b37e56a13 | 2021-09-06 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a6r-9000000000-8920759ff7b62f308018 | 2021-09-06 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-024m-8900000000-7ecf18d54cb462c04558 | 2021-09-07 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-074i-9000000000-a24dd2cb9b57deddeaae | 2021-09-07 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-08fr-9000000000-ae48df53c8de11d2cae6 | 2021-09-07 | View Spectrum |
NMR| Spectrum Type | Description | Deposition Date | View |
|---|
| 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, experimental) | 2012-12-04 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, D2O, experimental) | 2016-10-22 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, D2O, experimental) | 2016-10-22 | View Spectrum | | 2D NMR | [1H, 1H] 2D NMR Spectrum (predicted) | 2012-12-04 | View Spectrum | | 2D NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, H2O, predicted) | 2012-12-05 | View Spectrum |
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| General References | - Harkness RA, Purkiss P, Duffy S, Chalmers RA, Jones M: The effects of fetal energy depletion on amniotic fluid concentrations of amino acids, organic acids and related metabolites. J Inherit Metab Dis. 1988;11(1):103-13. [PubMed:3128683 ]
- Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]
- Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]
- Rohatgi N, Nielsen TK, Bjorn SP, Axelsson I, Paglia G, Voldborg BG, Palsson BO, Rolfsson O: Biochemical characterization of human gluconokinase and the proposed metabolic impact of gluconic acid as determined by constraint based metabolic network analysis. PLoS One. 2014 Jun 4;9(6):e98760. doi: 10.1371/journal.pone.0098760. eCollection 2014. [PubMed:24896608 ]
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