1.0 2010-04-08 22:15:07 UTC 2019-11-26 03:19:10 UTC FDB020587 Betavulgaroside II Constituent of Beta vulgaris (sugar beet). Betavulgaroside II is found in root vegetables. C41H60O15 792.9061 792.39322125 7-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-2-(carboxymethoxy)-3,8-dihydroxy-hexahydro-2H-pyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid 7-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-2-(carboxymethoxy)-3,8-dihydroxy-hexahydropyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid 168010-05-7 CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C7OC(O)(C(OCC(O)=O)OC7C6O)C(O)=O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O InChI=1S/C41H60O15/c1-35(2)14-16-40(32(47)48)17-15-38(6)20(21(40)18-35)8-9-23-37(5)12-11-24(36(3,4)22(37)10-13-39(23,38)7)53-31-26(44)27-28(29(54-31)30(45)46)56-41(51,33(49)50)34(55-27)52-19-25(42)43/h8,21-24,26-29,31,34,44,51H,9-19H2,1-7H3,(H,42,43)(H,45,46)(H,47,48)(H,49,50) JZICHZJWNUYONS-UHFFFAOYSA-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 1,4-dioxanes Acetals Alpha hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Glucuronic acid derivatives Hemiacetals Hydrocarbon derivatives Monosaccharides Organic oxides Oxacyclic compounds Oxanes Pyranodioxins Pyrans Secondary alcohols Tetracarboxylic acids and derivatives Acetal Alcohol Aliphatic heteropolycyclic compound Alpha-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Glucuronic acid or derivatives Hemiacetal Hydrocarbon derivative Hydroxy acid Monosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Para-dioxane Pyran Pyranodioxin Secondary alcohol Tetracarboxylic acid or derivatives Triterpenoid logp 4.25 ALOGPS logs -5.26 ALOGPS solubility 4.33e-03 g/l ALOGPS melting_point Mp 173-174° logp 5.67 ChemAxon pka_strongest_acidic 2.26 ChemAxon pka_strongest_basic -4 ChemAxon iupac 7-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-2-(carboxymethoxy)-3,8-dihydroxy-hexahydro-2H-pyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid ChemAxon average_mass 792.9061 ChemAxon mono_mass 792.39322125 ChemAxon smiles CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C7OC(O)(C(OCC(O)=O)OC7C6O)C(O)=O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O ChemAxon formula C41H60O15 ChemAxon inchi InChI=1S/C41H60O15/c1-35(2)14-16-40(32(47)48)17-15-38(6)20(21(40)18-35)8-9-23-37(5)12-11-24(36(3,4)22(37)10-13-39(23,38)7)53-31-26(44)27-28(29(54-31)30(45)46)56-41(51,33(49)50)34(55-27)52-19-25(42)43/h8,21-24,26-29,31,34,44,51H,9-19H2,1-7H3,(H,42,43)(H,45,46)(H,47,48)(H,49,50) ChemAxon inchikey JZICHZJWNUYONS-UHFFFAOYSA-N ChemAxon polar_surface_area 235.81 ChemAxon refractivity 192.68 ChemAxon polarizability 84.21 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 15 ChemAxon donor_count 6 ChemAxon physiological_charge -4 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 787367 Specdb::CMs 787368 Specdb::CMs 787369 Specdb::CMs 787370 Specdb::CMs 787371 Specdb::CMs 787372 Specdb::MsMs 300283 Specdb::MsMs 300284 Specdb::MsMs 300285 Specdb::MsMs 342508 Specdb::MsMs 342509 Specdb::MsMs 342510 Specdb::MsMs 2812922 Specdb::MsMs 2812923 Specdb::MsMs 2812924 Specdb::MsMs 2896119 Specdb::MsMs 2896120 Specdb::MsMs 2896121 HMDB40771 #<Reference:0x000055ce2f695408> Root vegetables Unknown generic