1.0 2010-04-08 22:15:05 UTC 2018-05-29 01:46:59 UTC FDB020524 Acemannan Constituent of leaf juice of Aloe barbadensis. It 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). Acemannan [usan:inn] Acemannan hydrogel Acemannanan alpha-D-Galacto-beta-D-mannan, (1-4),(1-6)-, acetate Carrisyn Polymannoacetate C66H100NO49 1691.4775 1690.536393683 N-[(2R,3S,4R,5S,6R)-5-{[(2R,3S,4R,5R,6R)-4-(acetyloxy)-5-{[(2S,3S,4R,5S,6S)-4-(acetyloxy)-5-{[(2R,3S,4R,5R,6R)-4-(acetyloxy)-5-{[(2R,3S,4R,5R,6R)-4-(acetyloxy)-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-carboxy-3-hydroxyoxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2R,3R,4R,5S,6R)-4-(acetyloxy)-6-{[(2R,3R,4R,5S,6R)-4-(acetyloxy)-6-{[(2R,3R,4R,5S,6S)-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-6-(hydroxymethyl)oxan-3-yl]ethanecarboximidate N-[(2R,3S,4R,5S,6R)-5-{[(2R,3S,4R,5R,6R)-4-(acetyloxy)-5-{[(2S,3S,4R,5S,6S)-4-(acetyloxy)-5-{[(2R,3S,4R,5R,6R)-4-(acetyloxy)-5-{[(2R,3S,4R,5R,6R)-4-(acetyloxy)-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-carboxy-3-hydroxyoxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2R,3R,4R,5S,6R)-4-(acetyloxy)-6-{[(2R,3R,4R,5S,6R)-4-(acetyloxy)-6-{[(2R,3R,4R,5S,6S)-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-6-(hydroxymethyl)oxan-3-yl]ethanecarboximidate 110042-95-0 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 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 XOYXESIZZFUVRD-UVSAJTFZSA-M 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. Oligosaccharides Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aliphatic heteromonocyclic compounds Acetals Acetamides Carbonyl compounds Carboxylic acid esters Carboxylic acids Dialkyl ethers Fatty acyl glycosides Hydrocarbon derivatives N-acyl-alpha-hexosamines O-glucuronides O-glycosyl compounds Organic anions Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Primary alcohols Pyrans Secondary alcohols Secondary carboxylic acid amides 1-o-glucuronide Acetal Acetamide Alcohol Aliphatic heteromonocyclic compound Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Dialkyl ether Ether Fatty acyl Fatty acyl glycoside Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative N-acyl-alpha-hexosamine O-glucuronide O-glycosyl compound Oligosaccharide Organic anion Organic nitrogen compound Organic oxide Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Primary alcohol Pyran Secondary alcohol Secondary carboxylic acid amide logp -0.03 ALOGPS logs -2.21 ALOGPS solubility 1.04e+01 g/l ALOGPS logp -10 ChemAxon pka_strongest_acidic 3.07 ChemAxon pka_strongest_basic -4 ChemAxon iupac N-[(2R,3S,4R,5S,6R)-5-{[(2R,3S,4R,5R,6R)-4-(acetyloxy)-5-{[(2S,3S,4R,5S,6S)-4-(acetyloxy)-5-{[(2R,3S,4R,5R,6R)-4-(acetyloxy)-5-{[(2R,3S,4R,5R,6R)-4-(acetyloxy)-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-carboxy-3-hydroxyoxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2R,3R,4R,5S,6R)-4-(acetyloxy)-6-{[(2R,3R,4R,5S,6R)-4-(acetyloxy)-6-{[(2R,3R,4R,5S,6S)-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-6-(hydroxymethyl)oxan-3-yl]ethanecarboximidate ChemAxon average_mass 1691.4775 ChemAxon mono_mass 1690.536393683 ChemAxon 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 ChemAxon formula C66H100NO49 ChemAxon inchi 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 ChemAxon inchikey XOYXESIZZFUVRD-UVSAJTFZSA-M ChemAxon polar_surface_area 717.18 ChemAxon refractivity 358.42 ChemAxon polarizability 158.79 ChemAxon rotatable_bond_count 39 ChemAxon acceptor_count 43 ChemAxon donor_count 16 ChemAxon physiological_charge -1 ChemAxon formal_charge -1 ChemAxon Specdb::MsMs 362170 Specdb::MsMs 362171 Specdb::MsMs 362172 HMDB40717 #<Reference:0x000055ce31c503a0> #<Reference:0x000055ce31c50170> #<Reference:0x000055ce31c4fdb0>