| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 18:55:04 UTC |
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| Update Date | 2016-11-09 01:17:35 UTC |
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| Accession Number | CHEM022818 |
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| Identification |
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| Common Name | Galacturonic acid |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - FooDB Chemicals
- HMDB Contaminants - Feces
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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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| (2S,3R,4S,5R)-2,3,4,5-Tetrahydroxy-6-oxohexanoic acid | ChEBI | | D-Galacturonic acid | ChEBI | | (2S,3R,4S,5R)-2,3,4,5-Tetrahydroxy-6-oxohexanoate | Generator | | D-Galacturonate | Generator | | Galacturonate | Generator | | DL-Galacturonic acid | HMDB | | D-Galactopyranuronic acid | HMDB | | Galacturonic acid, (D)-isomer | HMDB | | Galacturonic acid, (alpha-D)-isomer | HMDB | | Galacturonic acid, calcium, sodium salt, (D)-isomer | HMDB | | Galacturonic acid, monosodium salt, (D)-isomer | HMDB | | Aldehydo-D-galacturonate | HMDB | | Polygalacturonic acid, aluminum salt | HMDB | | Sodium pectate | HMDB | | Galacturonan | HMDB | | Homogalacturonan | HMDB | | Pectic acid | HMDB | | Polygalacturonic acid homopolymer | HMDB | | Polygalacturonic acid, sulfated | HMDB | | Calcium polygalacturonate | HMDB | | Pectate | HMDB | | Polygalacturonic acid | HMDB | | Polygalacturonic acid, calcium salt | HMDB | | Polygalacturonic acid, homopolymer sodium salt | HMDB | | Sodium polygalacturonate | HMDB | | Anhydrogalacturonic acid | HMDB | | Calcium pectate | HMDB | | Polygalacturonic acid, homopolymer (D)-isomer | HMDB | | Aldehydo-D-galacturonic acid | HMDB | | (DL)-Galacturonic acid | HMDB | | (D)-Galacturonic acid | HMDB | | Galacturonic acid | MeSH |
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| Chemical Formula | C6H10O7 |
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| Average Molecular Mass | 194.139 g/mol |
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| Monoisotopic Mass | 194.043 g/mol |
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| CAS Registry Number | 14982-50-4 |
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| IUPAC Name | (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid |
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| Traditional Name | aldehydo-D-galacturonic acid |
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| SMILES | O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O |
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| InChI Identifier | InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4+,5-/m0/s1 |
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| InChI Key | IAJILQKETJEXLJ-RSJOWCBRSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid. |
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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 | Glucuronic acid derivatives |
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| Alternative Parents | |
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| Substituents | - Glucuronic acid or derivatives
- Hexose monosaccharide
- Medium-chain hydroxy acid
- Medium-chain fatty acid
- Beta-hydroxy acid
- Hydroxy fatty acid
- Monosaccharide
- Fatty acyl
- Hydroxy acid
- Fatty acid
- Alpha-hydroxy acid
- Beta-hydroxy aldehyde
- Alpha-hydroxyaldehyde
- Secondary alcohol
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Aldehyde
- Carbonyl group
- 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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| 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 | splash10-000i-9800000000-1d25ab641e968717daf1 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positive | splash10-00n0-3139450000-1762a4c61557c689a607 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-03e9-0900000000-04b6c8cb4b4b2c077202 | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-0lk9-9700000000-4260c2e124c927041b62 | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-004i-9000000000-650b5bb9db964b1c3e87 | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - , negative | splash10-000i-9410000000-180d0e747dbcb5b21b01 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-056s-2900000000-86606b8382ffe403bc8e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9500000000-af67bc97552641417bee | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9100000000-205a7cff1e298283a080 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-05p9-9700000000-ee070fab487c9f3e49b7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4r-9400000000-284825e422ba9585f17b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9100000000-64d4f9d758e2a4eeba68 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01y5-7900000000-df218a4e340a0ff668c1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03kl-9100000000-d22d4d2644d77203331d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-08fu-9000000000-93301767b758d212114f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00fr-9300000000-77aa1619935fe785e397 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a6r-9000000000-da4be7e32a829503c021 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a6r-9000000000-c1c9308cd925f43d015f | 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 | | 2D NMR | [1H,13C] 2D 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 | Not Available |
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| HMDB ID | HMDB0002545 |
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| FooDB ID | FDB001160 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | C00001120 |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | 6713 |
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| PDB ID | Not Available |
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| Wikipedia Link | D-Galacturonic acid |
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| Chemspider ID | 76444 |
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| ChEBI ID | 47962 |
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| PubChem Compound ID | 84740 |
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| Kegg Compound ID | C08348 |
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| YMDB ID | YMDB00674 |
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| ECMDB ID | ECMDB20143 |
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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. Melzer N, Wittenburg D, Hartwig S, Jakubowski S, Kesting U, Willmitzer L, Lisec J, Reinsch N, Repsilber D: Investigating associations between milk metabolite profiles and milk traits of Holstein cows. J Dairy Sci. 2013 Mar;96(3):1521-34. doi: 10.3168/jds.2012-5743. | | 2. Hommes FA, Varghese M: High-performance liquid chromatography of urinary oligosaccharides in the diagnosis of glycoprotein degradation disorders. Clin Chim Acta. 1991 Dec 16;203(2-3):211-24. | | 3. Wu AM, Song SC, Chen YY, Gilboa-Garber N: Defining the carbohydrate specificities of aplysia gonad lectin exhibiting a peculiar D-galacturonic acid affinity. J Biol Chem. 2000 May 12;275(19):14017-24. |
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