| Record Information |
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| Version | 5.0 |
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| Status | Expected but not Quantified |
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| Creation Date | 2012-09-11 17:33:34 UTC |
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| Update Date | 2022-03-07 02:52:21 UTC |
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| HMDB ID | HMDB0029925 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Methyl cellulose |
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| Description | Methyl cellulose is a stabiliser, thickener and emulsifier for foodstuffs Different kinds of methyl cellulose can be prepared depending on the number of hydroxyl groups substituted. Cellulose is a polymer consisting of numerous linked glucose molecules, each of which exposes three hydroxyl groups. The Degree of Substitution (DS) of a given form of methyl cellulose is defined as the average number of substituted hydroxyl groups per glucose. The theoretical maximum is thus a DS of 3.0, however more typical values are 1.3 2.6. Methyl cellulose (or methylcellulose) is a chemical compound derived from cellulose. It is a hydrophilic white powder in pure form and dissolves in cold (but not in hot) water, forming a clear viscous solution or gel. It is sold under a variety of trade names and is used as a thickener and emulsifier in various food and cosmetic products, and also as a treatment of constipation. Like cellulose, it is not digestible, not toxic, and not allergenic |
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| Structure | COCC1O[C@@H](O[C@@H]2C(COC)OC(OC)C(OC)C2OC)C(OC)C(OC)C1OC InChI=1S/C20H38O11/c1-21-9-11-13(23-3)15(24-4)18(27-7)20(30-11)31-14-12(10-22-2)29-19(28-8)17(26-6)16(14)25-5/h11-20H,9-10H2,1-8H3/t11?,12?,13?,14-,15?,16?,17?,18?,19?,20+/m1/s1 |
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| Synonyms | | Value | Source |
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| e461 | HMDB | | FEMA 2696 | HMDB | | Cellulose, methyl | MeSH | | Dacryolarmes | MeSH | | Methyl cellulose | MeSH | | Methylcellulose | MeSH | | BFL | MeSH | | Cellothyl | MeSH | | Methocel | MeSH | | Celevac | MeSH | | Cellulone | MeSH | | Citrucel | MeSH | | Cologel | MeSH | | Muciplasma | MeSH |
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| Chemical Formula | C20H38O11 |
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| Average Molecular Weight | 454.5091 |
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| Monoisotopic Molecular Weight | 454.241412058 |
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| IUPAC Name | (6S)-3,4,5-trimethoxy-2-(methoxymethyl)-6-{[(3R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}oxane |
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| Traditional Name | (6S)-3,4,5-trimethoxy-2-(methoxymethyl)-6-{[(3R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}oxane |
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| CAS Registry Number | 9004-67-5 |
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| SMILES | COCC1O[C@@H](O[C@@H]2C(COC)OC(OC)C(OC)C2OC)C(OC)C(OC)C1OC |
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| InChI Identifier | InChI=1S/C20H38O11/c1-21-9-11-13(23-3)15(24-4)18(27-7)20(30-11)31-14-12(10-22-2)29-19(28-8)17(26-6)16(14)25-5/h11-20H,9-10H2,1-8H3/t11?,12?,13?,14-,15?,16?,17?,18?,19?,20+/m1/s1 |
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| InChI Key | YLGXILFCIXHCMC-JHGZEJCSSA-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 | - O-glycosyl compound
- Disaccharide
- Oxane
- Oxacycle
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Acetal
- Hydrocarbon derivative
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Physiological effect | |
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| Disposition | |
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| Process | Not Available |
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| Role | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental Molecular Properties | |
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| Experimental Chromatographic Properties | Not Available |
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| Predicted Molecular Properties | |
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| Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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| GC-MS Spectra| Spectrum Type | Description | Splash Key | Deposition Date | Source | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - Methyl cellulose GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-1614900000-0286c2f0fa8dbf8bce21 | 2017-09-01 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - Methyl cellulose GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS Spectra| Spectrum Type | Description | Splash Key | Deposition Date | Source | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl cellulose 10V, Positive-QTOF | splash10-059i-0090600000-f8780a8e532e35c16f5d | 2017-09-01 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl cellulose 20V, Positive-QTOF | splash10-052r-1190100000-307c6f2763eef187dd12 | 2017-09-01 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl cellulose 40V, Positive-QTOF | splash10-059b-5690000000-a0f998789de3da13094d | 2017-09-01 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl cellulose 10V, Negative-QTOF | splash10-0uki-0150900000-e72794ccda3591b7333b | 2017-09-01 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl cellulose 20V, Negative-QTOF | splash10-00kr-1292200000-b200364e52accea08354 | 2017-09-01 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl cellulose 40V, Negative-QTOF | splash10-000i-6981100000-3dba7080973c81b4e64b | 2017-09-01 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl cellulose 10V, Negative-QTOF | splash10-0udi-1008900000-ce4647e7b2353d218ee5 | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl cellulose 20V, Negative-QTOF | splash10-0kmi-5253900000-5c8aae5520986f864f91 | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl cellulose 40V, Negative-QTOF | splash10-0a4i-9643100000-f4e26fa1750d619731f2 | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl cellulose 10V, Positive-QTOF | splash10-0a4i-0000900000-7f82eb4547f4c9c3946f | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl cellulose 20V, Positive-QTOF | splash10-059i-2294700000-85f764d74340ab7a3a3e | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl cellulose 40V, Positive-QTOF | splash10-00kr-7946000000-eda15ba9fe6a25fc13b1 | 2021-09-24 | Wishart Lab | View Spectrum |
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