1.0 2010-04-08 22:10:40 UTC 2025-11-18 23:44:04 UTC FDB013375 Betavulgaroside X Constituent of Beta vulgaris (sugar beet). Betavulgaroside X is found in root vegetables. Betavulgaroside X C46H70O18 911.0372 910.456215436 6-{[4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid 6-{[4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid 219805-92-2 CC1(C)C(CCC2(C)C1CCC1(C)C2CC=C2C3CC(=C)CCC3(CCC12C)C(=O)OC1OC(CO)C(O)C(O)C1O)OC1OC(C(O)C(OC2OCC(O)C(O)C2O)C1O)C(O)=O InChI=1S/C46H70O18/c1-20-9-14-46(41(58)64-39-32(53)30(51)29(50)24(18-47)60-39)16-15-44(5)21(22(46)17-20)7-8-26-43(4)12-11-27(42(2,3)25(43)10-13-45(26,44)6)61-40-34(55)35(33(54)36(63-40)37(56)57)62-38-31(52)28(49)23(48)19-59-38/h7,22-36,38-40,47-55H,1,8-19H2,2-6H3,(H,56,57) BOUDARFVWGDGSN-UHFFFAOYSA-N belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Diterpene glycosides Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Aliphatic heteropolycyclic compounds Acetals Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acid esters Carboxylic acids Dicarboxylic acids and derivatives Disaccharides Diterpenoids Hydrocarbon derivatives O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrans Secondary alcohols 1-o-glucuronide Acetal Alcohol Aliphatic heteropolycyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Disaccharide Diterpene glycoside Diterpenoid Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Pyran Secondary alcohol logp 1.23 ALOGPS logs -3.90 ALOGPS solubility 1.14e-01 g/l ALOGPS melting_point Mp 211-213° logp 1.09 ChemAxon pka_strongest_acidic 3.48 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 6-{[4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid ChemAxon average_mass 911.0372 ChemAxon mono_mass 910.456215436 ChemAxon smiles CC1(C)C(CCC2(C)C1CCC1(C)C2CC=C2C3CC(=C)CCC3(CCC12C)C(=O)OC1OC(CO)C(O)C(O)C1O)OC1OC(C(O)C(OC2OCC(O)C(O)C2O)C1O)C(O)=O ChemAxon formula C46H70O18 ChemAxon inchi InChI=1S/C46H70O18/c1-20-9-14-46(41(58)64-39-32(53)30(51)29(50)24(18-47)60-39)16-15-44(5)21(22(46)17-20)7-8-26-43(4)12-11-27(42(2,3)25(43)10-13-45(26,44)6)61-40-34(55)35(33(54)36(63-40)37(56)57)62-38-31(52)28(49)23(48)19-59-38/h7,22-36,38-40,47-55H,1,8-19H2,2-6H3,(H,56,57) ChemAxon inchikey BOUDARFVWGDGSN-UHFFFAOYSA-N ChemAxon polar_surface_area 291.82 ChemAxon refractivity 220.09 ChemAxon polarizability 96.6 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 17 ChemAxon donor_count 10 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 59736 Specdb::MsMs 59737 Specdb::MsMs 59738 Specdb::MsMs 115935 Specdb::MsMs 115936 Specdb::MsMs 115937 Specdb::MsMs 2742145 Specdb::MsMs 2742146 Specdb::MsMs 2742147 Specdb::MsMs 2939672 Specdb::MsMs 2939673 Specdb::MsMs 2939674 HMDB34817 #<Reference:0x000055ce32269b10> Root vegetables Unknown generic