Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 04:29:45 UTC |
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Update Date | 2016-11-09 01:21:01 UTC |
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Accession Number | CHEM033869 |
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Identification |
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Common Name | Acemannan |
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Class | Small Molecule |
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Description | Acemannan is a constituent of leaf juice of Aloe barbadensis. Acemannan is used in flavouring As noted from its structure, Acemannan is a mucopolysaccharide with mannoacetate as the monomer linked by -1,4- glycosidic linkages (3,6). This polymer is hydrophilic: 50 hydrogen bond acceptors, 19 hydrogen bond donors and logP of -3.27. Therefore, it s permeability (and hence bioavailability) has been scored to be 1 according to Lipinsky s rule of five (4) |
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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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Acemannan hydrogel | HMDB | Acemannanan | HMDB | alpha-D-Galacto-beta-D-mannan, (1-4),(1-6)-, acetate | HMDB | Carrisyn | HMDB | Polymannoacetate | HMDB | CARN 750 | HMDB | Aliminase | HMDB | Alovex | HMDB | CARN 1000 | HMDB | Carrasyn oral wound dressing | HMDB | Carryisyn | HMDB | CARN-1000 | HMDB | CARN-750 | HMDB | 4-(Acetyloxy)-3-{[4-(acetyloxy)-5-{[4-(acetyloxy)-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[4-(acetyloxy)-6-[(6-{[4-(acetyloxy)-6-{[4-(acetyloxy)-6-{[4-(acetyloxy)-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxyoxane-2-carboxylate | HMDB | Acemannan | MeSH |
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Chemical Formula | C66H100NO49 |
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Average Molecular Mass | 1691.478 g/mol |
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Monoisotopic Mass | 1690.536 g/mol |
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CAS Registry Number | 110042-95-0 |
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IUPAC Name | 4-(acetyloxy)-3-{[4-(acetyloxy)-5-{[4-(acetyloxy)-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[4-(acetyloxy)-6-[(6-{[4-(acetyloxy)-6-{[4-(acetyloxy)-6-{[4-(acetyloxy)-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxyoxane-2-carboxylic acid |
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Traditional Name | 4-(acetyloxy)-3-{[4-(acetyloxy)-5-{[4-(acetyloxy)-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[4-(acetyloxy)-6-[(6-{[4-(acetyloxy)-6-{[4-(acetyloxy)-6-{[4-(acetyloxy)-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxyoxane-2-carboxylic acid |
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SMILES | CO[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@@H]([C@@H](O[C@H]7O[C@H](CO)[C@@H](O[C@H]8O[C@H](CO)[C@@H](OC)[C@H](OC(C)=O)[C@@H]8O)[C@H](OC(C)=O)[C@@H]7O)[C@H](OC(C)=O)[C@@H]6O)C([O-])=O)[C@H](OC(C)=O)[C@@H]5O)[C@H](O)[C@@H]4NC(C)=O)[C@H](OC(C)=O)[C@@H]3O)[C@H](OC(C)=O)[C@@H]2O)[C@H](OC(C)=O)[C@@H]1O |
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InChI Identifier | InChI=1S/C66H101NO49/c1-18(75)67-33-34(83)42(26(11-68)102-59(33)110-44-29(14-71)106-63(38(87)51(44)97-21(4)78)113-46-30(15-72)107-64(39(88)53(46)99-23(6)80)111-45-28(13-70)103-60(94-10)35(84)50(45)96-20(3)77)109-61-37(86)52(98-22(5)79)48(32(17-74)105-61)114-66-41(90)55(101-25(8)82)56(57(116-66)58(91)92)115-65-40(89)54(100-24(7)81)47(31(16-73)108-65)112-62-36(85)49(95-19(2)76)43(93-9)27(12-69)104-62/h26-57,59-66,68-74,83-90H,11-17H2,1-10H3,(H,67,75)(H,91,92)/p-1/t26-,27-,28-,29-,30-,31-,32-,33+,34-,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56+,57+,59-,60+,61-,62-,63-,64-,65-,66+/m1/s1 |
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InChI Key | XOYXESIZZFUVRD-UVSAJTFZSA-M |
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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
- Fatty acyl glycoside
- N-acyl-alpha-hexosamine
- 1-o-glucuronide
- O-glucuronide
- Glucuronic acid or derivatives
- Glycosyl compound
- O-glycosyl compound
- Fatty acyl
- Pyran
- Oxane
- Acetamide
- Carboxamide group
- Carboxylic acid ester
- Secondary carboxylic acid amide
- Secondary alcohol
- Acetal
- Carboxylic acid derivative
- Carboxylic acid
- Dialkyl ether
- Ether
- Oxacycle
- Organoheterocyclic compound
- Carbonyl group
- Organic nitrogen compound
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- Organopnictogen compound
- Primary alcohol
- Organonitrogen compound
- 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 | splash10-007o-1030109000-db746f58314c2d13f273 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000l-1090206000-6c57eef3e455087c8415 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-1972105000-bf2b5a7047a96a07880e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-006x-1000069000-795423b694c94ad0fb46 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052f-3120249000-b50cda7c060104c6181f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052r-9351334211-f27895c20166ae1c2239 | 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 |
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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 | HMDB0040717 |
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FooDB ID | FDB020524 |
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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 | Acemannan |
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Chemspider ID | 65032 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 21883405 |
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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 | 1. Harris C, Pierce K, King G, Yates KM, Hall J, Tizard I: Efficacy of acemannan in treatment of canine and feline spontaneous neoplasms. Mol Biother. 1991 Dec;3(4):207-13. | 2. Sharma JM, Karaca K, Pertile T: Virus-induced immunosuppression in chickens. Poult Sci. 1994 Jul;73(7):1082-6. | 3. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC. |
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