1.0 2010-04-08 22:11:06 UTC 2019-11-26 03:09:34 UTC FDB014133 1beta,2alpha,3beta,19alpha-Tetrahydroxy-12-ursen-28-oic acid 28-O-[b-D-Glucopyranosyl-(1->2)-b-D-glucopyranosyl] ester Constituent of Acorus calamus (sweet flag). 1beta,2alpha,3beta,19alpha-Tetrahydroxy-12-ursen-28-oic acid 28-O-[b-D-Glucopyranosyl-(1->2)-b-D-glucopyranosyl] ester is found in herbs and spices and root vegetables. 1beta,2alpha,3beta,19alpha-Tetrahydroxy-12-ursen-28-oic acid 28-O-[b-D-Glucopyranosyl-(1->2)-b-D-glucopyranosyl] ester C42H68O16 828.9797 828.450736128 4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 1,10,11,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 1,10,11,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate 211944-25-1 CC1CCC2(CCC3(C)C(=CCC4C3(C)CCC3C(C)(C)C(O)C(O)C(O)C43C)C2C1(C)O)C(=O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C42H68O16/c1-18-10-13-42(36(53)58-35-30(27(48)25(46)21(17-44)56-35)57-34-28(49)26(47)24(45)20(16-43)55-34)15-14-38(4)19(31(42)41(18,7)54)8-9-23-39(38,5)12-11-22-37(2,3)32(51)29(50)33(52)40(22,23)6/h8,18,20-35,43-52,54H,9-17H2,1-7H3 CYBPVTXJHMEVKW-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 Carbonyl compounds Carboxylic acid esters Cyclitols and derivatives Disaccharides Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tertiary alcohols Triterpenoids Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Cyclitol or derivatives Disaccharide Glycosyl compound Hydrocarbon derivative Monocarboxylic acid or derivatives O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Tertiary alcohol Triterpene saponin Triterpenoid logp 0.96 ALOGPS logs -2.81 ALOGPS solubility 1.27e+00 g/l ALOGPS melting_point Mp 94° logp -0.69 ChemAxon pka_strongest_acidic 12.04 ChemAxon pka_strongest_basic -3.4 ChemAxon iupac 4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 1,10,11,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate ChemAxon average_mass 828.9797 ChemAxon mono_mass 828.450736128 ChemAxon smiles CC1CCC2(CCC3(C)C(=CCC4C3(C)CCC3C(C)(C)C(O)C(O)C(O)C43C)C2C1(C)O)C(=O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O ChemAxon formula C42H68O16 ChemAxon inchi InChI=1S/C42H68O16/c1-18-10-13-42(36(53)58-35-30(27(48)25(46)21(17-44)56-35)57-34-28(49)26(47)24(45)20(16-43)55-34)15-14-38(4)19(31(42)41(18,7)54)8-9-23-39(38,5)12-11-22-37(2,3)32(51)29(50)33(52)40(22,23)6/h8,18,20-35,43-52,54H,9-17H2,1-7H3 ChemAxon inchikey CYBPVTXJHMEVKW-UHFFFAOYSA-N ChemAxon polar_surface_area 276.52 ChemAxon refractivity 202.72 ChemAxon polarizability 87.18 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 15 ChemAxon donor_count 11 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 131558 Specdb::NmrOneD 131559 Specdb::NmrOneD 131560 Specdb::NmrOneD 131561 Specdb::NmrOneD 131562 Specdb::NmrOneD 131563 Specdb::NmrOneD 131564 Specdb::NmrOneD 131565 Specdb::NmrOneD 131566 Specdb::NmrOneD 131567 Specdb::NmrOneD 131568 Specdb::NmrOneD 131569 Specdb::NmrOneD 131570 Specdb::NmrOneD 131571 Specdb::NmrOneD 131572 Specdb::NmrOneD 131573 Specdb::NmrOneD 131574 Specdb::NmrOneD 131575 Specdb::NmrOneD 131576 Specdb::NmrOneD 131577 Specdb::MsMs 7946 Specdb::MsMs 7947 Specdb::MsMs 7948 Specdb::MsMs 14618 Specdb::MsMs 14619 Specdb::MsMs 14620 Specdb::MsMs 2773127 Specdb::MsMs 2773128 Specdb::MsMs 2773129 Specdb::MsMs 2904978 Specdb::MsMs 2904979 Specdb::MsMs 2904980 HMDB35449 #<Reference:0x000055ce31bc1ec0> Herbs and Spices Unknown generic Root vegetables Unknown generic