1.0 2010-04-08 22:15:02 UTC 2019-11-26 03:18:57 UTC FDB020449 Mabioside E Constituent of Colubrina elliptica (mabi). Mabioside E is found in beverages. C48H78O22S 1039.185 1038.47054487 [(1S,2R,7S,10R,14R,15S,16S,20S)-18-[(1R)-1-hydroxy-2-methylprop-2-en-1-yl]-7-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,10,16-pentamethyl-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-16-yl]oxidanesulfonic acid [(1S,2R,7S,10R,14R,15S,16S,20S)-18-[(1R)-1-hydroxy-2-methylprop-2-en-1-yl]-7-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,10,16-pentamethyl-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-16-yl]oxidanesulfonic acid 156980-56-2 [H][C@]12CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@@]11CO[C@@]3(C1)OC(C[C@](C)(OS(O)(=O)=O)[C@]23[H])[C@H](O)C(C)=C InChI=1S/C48H78O22S/c1-20(2)29(51)23-15-46(8,70-71(59,60)61)39-22-9-10-27-44(6)13-12-28(43(4,5)26(44)11-14-45(27,7)47(22)18-48(39,69-23)62-19-47)66-42-38(68-41-35(57)33(55)31(53)24(16-49)64-41)36(58)37(25(17-50)65-42)67-40-34(56)32(54)30(52)21(3)63-40/h21-42,49-58H,1,9-19H2,2-8H3,(H,59,60,61)/t21-,22+,23?,24+,25+,26?,27?,28-,29+,30-,31+,32+,33-,34+,35+,36-,37+,38+,39-,40-,41-,42-,44-,45+,46-,47-,48-/m0/s1 WESPIIDSVYCNKJ-ZLHXCOFSSA-N belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Triterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Aliphatic heteropolycyclic compounds Alkyl sulfates Hydrocarbon derivatives Hydroxysteroids Ketals Naphthalenes Naphthopyrans O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrans Secondary alcohols Sulfuric acid monoesters Tetrahydrofurans 24-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Alkyl sulfate Glycosyl compound Hydrocarbon derivative Ketal Naphthalene Naphthopyran O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Pyran Secondary alcohol Steroid Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Tetrahydrofuran Triterpenoid logp -0.17 ALOGPS logs -2.71 ALOGPS solubility 2.05e+00 g/l ALOGPS logp -0.31 ChemAxon pka_strongest_acidic -1.4 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac [(1S,2R,7S,10R,14R,15S,16S,20S)-18-[(1R)-1-hydroxy-2-methylprop-2-en-1-yl]-7-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,10,16-pentamethyl-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-16-yl]oxidanesulfonic acid ChemAxon average_mass 1039.185 ChemAxon mono_mass 1038.47054487 ChemAxon smiles [H][C@]12CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@@]11CO[C@@]3(C1)OC(C[C@](C)(OS(O)(=O)=O)[C@]23[H])[C@H](O)C(C)=C ChemAxon formula C48H78O22S ChemAxon inchi InChI=1S/C48H78O22S/c1-20(2)29(51)23-15-46(8,70-71(59,60)61)39-22-9-10-27-44(6)13-12-28(43(4,5)26(44)11-14-45(27,7)47(22)18-48(39,69-23)62-19-47)66-42-38(68-41-35(57)33(55)31(53)24(16-49)64-41)36(58)37(25(17-50)65-42)67-40-34(56)32(54)30(52)21(3)63-40/h21-42,49-58H,1,9-19H2,2-8H3,(H,59,60,61)/t21-,22+,23?,24+,25+,26?,27?,28-,29+,30-,31+,32+,33-,34+,35+,36-,37+,38+,39-,40-,41-,42-,44-,45+,46-,47-,48-/m0/s1 ChemAxon inchikey WESPIIDSVYCNKJ-ZLHXCOFSSA-N ChemAxon polar_surface_area 339.74 ChemAxon refractivity 240.79 ChemAxon polarizability 108.49 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 21 ChemAxon donor_count 11 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon HMDB40654 #<Reference:0x000055ce330c9fe8> Beverages Unknown generic