| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 01:57:13 UTC |
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| Update Date | 2016-11-09 01:09:27 UTC |
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| Accession Number | CHEM005008 |
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| Identification |
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| Common Name | CARBOXYMETHYL HYDROXYETHYL CELLULOSE |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - EAFUS Chemicals
- FooDB Chemicals
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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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| 1,4-b-D-Glucan | Generator | | 1,4-Β-D-glucan | Generator |
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| Chemical Formula | C12H22O11 |
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| Average Molecular Mass | 342.297 g/mol |
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| Monoisotopic Mass | 342.116 g/mol |
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| CAS Registry Number | 9004-30-2 |
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| IUPAC Name | (2S,3S,4S,5R,6S)-6-(hydroxymethyl)-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}oxane-2,3,4,5-tetrol |
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| Traditional Name | (2S,3S,4S,5R,6S)-6-(hydroxymethyl)-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}oxane-2,3,4,5-tetrol |
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| SMILES | OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O |
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| InChI Identifier | InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2 |
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| InChI Key | GUBGYTABKSRVRQ-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. |
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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 | Oligosaccharides |
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| Alternative Parents | |
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| Substituents | - Oligosaccharide
- O-glycosyl compound
- Glycosyl compound
- Oxane
- Secondary alcohol
- Hemiacetal
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Acetal
- Hydrocarbon derivative
- Primary alcohol
- Alcohol
- 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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0690-3444690000-2eb1fc14c4a2e0eff6c3 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-0jb9-4211129000-9977b08212a34cf5edf2 | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - , negative | splash10-0kmr-9600000000-13e06261b20da3a60708 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-002b-0902000000-46f948bb7aab323e158e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-056s-0903000000-289b5727f66aabc8213a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-002b-0900000000-665d57c126ed3c3aa65e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0905020000-8b12776548abf31557f9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-1901000000-f15f6f2b742e2e4b45f8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-4900000000-2e0f08e9181e4873d4f9 | Spectrum | | MS | Mass Spectrum (Electron Ionization) | splash10-022c-9100000000-7cf12bcad82cd909dc0e | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H 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 | HMDB0006944 |
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| FooDB ID | Not Available |
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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 | 53477911 |
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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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