D-Galacto-D-mannan from Ceratonia siliqua
PubChem CID: 439336
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| Compound Synonyms | Galactomannan, D-Galacto-D-mannan from Ceratonia siliqua, Galactomannoglycan, 11078-30-1, (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4R,5S,6R)-4,5,6-trihydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol, C00883, AC1L975N, SCHEMBL19799345, CHEBI:27680, OMDQUFIYNPYJFM-XKDAHURESA-N, AS-85217, (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4R,5S,6R)-4,5,6-trihydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methoxy]tetrahydropyran-3,4,5-triol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 269.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2CC2CCCCC2)CC1 |
| Np Classifier Class | Disaccharides, Polysaccharides |
| Deep Smiles | OC[C@H]O[C@H]OC[C@H]O[C@@H]O)[C@H][C@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@@H]6O))O))O)))))))O))O)))))))[C@@H][C@H][C@H]6O))O))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Galactomannan, also known as galactomannan type i, is a member of the class of compounds known as oligosaccharides. Oligosaccharides are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Galactomannan is soluble (in water) and a very weakly acidic compound (based on its pKa). Galactomannan can be found in a number of food items such as arabica coffee, fenugreek, soy bean, and coconut, which makes galactomannan a potential biomarker for the consumption of these food products. In order of increasing number of mannose-to-galactose ratio: fenugreek gum, mannose:galactose ~1:1 guar gum, mannose:galactose ~2:1 tara gum, mannose:galactose ~3:1 locust bean gum or carob gum, mannose:galactose ~4:1 cassia gum, mannose:galactose ~5:1 Galactomannans are often used in food products to increase the viscosity of the water phase . |
| Scaffold Graph Node Level | C1CCC(OCC2OCCCC2OC2CCCCO2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 641.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4R,5S,6R)-4,5,6-trihydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -6.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H32O16 |
| Scaffold Graph Node Bond Level | C1CCC(OCC2OCCCC2OC2CCCCO2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OMDQUFIYNPYJFM-XKDAHURESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -0.612 |
| Rotatable Bond Count | 7.0 |
| Logd | -3.298 |
| Synonyms | Galactomannoglycan, alpha-d-galactopyranosyl-(1¡ú6)-[beta-d-mannopyranosyl-(1¡ú4)]-d-mannose, galactomannan |
| Esol Class | Highly soluble |
| Functional Groups | CO, CO[C@@H](C)OC, CO[C@H](C)OC, C[C@H](O)OC |
| Compound Name | D-Galacto-D-mannan from Ceratonia siliqua |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.169 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 504.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | 1.4823843999999988 |
| Inchi | InChI=1S/C18H32O16/c19-1-4-7(21)9(23)13(27)17(32-4)30-3-6-15(11(25)12(26)16(29)31-6)34-18-14(28)10(24)8(22)5(2-20)33-18/h4-29H,1-3H2/t4-,5-,6-,7+,8-,9+,10+,11-,12+,13-,14+,15-,16-,17+,18+/m1/s1 |
| Smiles | C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)O)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Saccharides |
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