| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 22:51:07 UTC |
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| Update Date | 2016-11-09 01:18:13 UTC |
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| Accession Number | CHEM026199 |
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| Identification |
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| Common Name | Aldobiouronic acid |
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| Class | Small Molecule |
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| Description | Not Available |
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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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| 3,4,5-Trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl formic acid | Generator | | Aldobiouronate | Generator |
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| Chemical Formula | C12H20O12 |
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| Average Molecular Mass | 356.280 g/mol |
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| Monoisotopic Mass | 356.095 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | 3,4,5-trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl formate |
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| Traditional Name | 3,4,5-trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl formate |
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| SMILES | OC1OC(COC2OC(OC=O)C(O)C(O)C2O)C(O)C(O)C1O |
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| InChI Identifier | InChI=1S/C12H20O12/c13-2-22-12-9(19)6(16)8(18)11(24-12)21-1-3-4(14)5(15)7(17)10(20)23-3/h2-12,14-20H,1H2 |
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| InChI Key | ZXJXQFVZRHATEK-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. |
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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 | O-glycosyl compounds |
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| Alternative Parents | |
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| Substituents | - Disaccharide
- O-glycosyl compound
- Oxane
- Carboxylic acid ester
- Hemiacetal
- Secondary alcohol
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Polyol
- Hydrocarbon derivative
- Carbonyl group
- Alcohol
- Organic oxide
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-7319000000-a0d5461a0129a537ccb0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-9601000000-2d172b43a7eb9a20ea13 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-9510000000-ab1e20fadd2314368c7c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-052f-9748000000-cc1623365b726ebd87d0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-002f-8913000000-ce59c265d5ebc2dafcb0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9210000000-52c2f37108cc16ea54ce | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01ox-0489000000-428b97ad84cb2bc244a6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000j-2893000000-1b0e051fb398a824ac34 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03g0-9480000000-fe2060c870c8ba4d3b45 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4r-4059000000-2ee7899233c171d25e15 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9154000000-fc8f4564c5587f5cbf09 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9010000000-3545dfc47c665243065a | 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 | HMDB0302892 |
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| FooDB ID | FDB006715 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | Not Available |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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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 | Not Available |
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