1.0 2010-04-08 22:05:37 UTC 2019-11-26 02:58:22 UTC FDB003019 Betavulgaroside IV Constituent of Beta vulgaris (sugar beet). Betavulgaroside IV is found in root vegetables. Betavulgaroside IV C41H62O15 794.922 794.408871314 6-[(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]-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acid 6-[(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]-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acid 168010-06-8 CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC(OCC(O)=O)C(O)C(O)=O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O InChI=1S/C41H62O15/c1-36(2)14-16-41(35(51)52)17-15-39(6)20(21(41)18-36)8-9-23-38(5)12-11-24(37(3,4)22(38)10-13-40(23,39)7)54-34-27(45)29(26(44)30(56-34)32(49)50)55-33(28(46)31(47)48)53-19-25(42)43/h8,21-24,26-30,33-34,44-46H,9-19H2,1-7H3,(H,42,43)(H,47,48)(H,49,50)(H,51,52) FHMLSFRFOXEUGU-UHFFFAOYSA-N belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Triterpene saponins Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Aliphatic heteropolycyclic compounds Acetals Alpha hydroxy acids and derivatives Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Disaccharides Hydrocarbon derivatives O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Pyrans Secondary alcohols Tetracarboxylic acids and derivatives Triterpenoids 1-o-glucuronide Acetal Alcohol Aliphatic heteropolycyclic compound Alpha-hydroxy acid Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Disaccharide 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 Pyran Secondary alcohol Tetracarboxylic acid or derivatives Triterpene saponin Triterpenoid logp 3.71 ALOGPS logs -4.75 ALOGPS solubility 1.41e-02 g/l ALOGPS melting_point Mp 186-187° logp 4.54 ChemAxon pka_strongest_acidic 2.62 ChemAxon pka_strongest_basic -4 ChemAxon iupac 6-[(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]-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acid ChemAxon average_mass 794.922 ChemAxon mono_mass 794.408871314 ChemAxon smiles CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC(OCC(O)=O)C(O)C(O)=O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O ChemAxon formula C41H62O15 ChemAxon inchi InChI=1S/C41H62O15/c1-36(2)14-16-41(35(51)52)17-15-39(6)20(21(41)18-36)8-9-23-38(5)12-11-24(37(3,4)22(38)10-13-40(23,39)7)54-34-27(45)29(26(44)30(56-34)32(49)50)55-33(28(46)31(47)48)53-19-25(42)43/h8,21-24,26-30,33-34,44-46H,9-19H2,1-7H3,(H,42,43)(H,47,48)(H,49,50)(H,51,52) ChemAxon inchikey FHMLSFRFOXEUGU-UHFFFAOYSA-N ChemAxon polar_surface_area 246.81 ChemAxon refractivity 194.64 ChemAxon polarizability 84.1 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 15 ChemAxon donor_count 7 ChemAxon physiological_charge -4 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 787416 Specdb::CMs 787417 Specdb::CMs 787418 Specdb::CMs 787419 Specdb::CMs 787420 Specdb::CMs 787421 Specdb::CMs 787422 Specdb::MsMs 9617 Specdb::MsMs 9618 Specdb::MsMs 9619 Specdb::MsMs 16289 Specdb::MsMs 16290 Specdb::MsMs 16291 Specdb::MsMs 2709374 Specdb::MsMs 2709375 Specdb::MsMs 2709376 Specdb::MsMs 2995649 Specdb::MsMs 2995650 Specdb::MsMs 2995651 HMDB31025 #<Reference:0x000055ce3168ba50> Root vegetables Unknown generic UDP-glucuronosyltransferase 1-1 P22309 UGT1A1 UDP-glucuronosyltransferase 1-4 P22310 UGT1A4 UDP-glucuronosyltransferase 1-6 P19224 UGT1A6 UDP-glucuronosyltransferase 1-9 O60656 UGT1A9 UDP-glucuronosyltransferase 2B4 P06133 UGT2B4 UDP-glucuronosyltransferase 2B7 P16662 UGT2B7