1.0 2010-04-08 22:11:48 UTC 2019-11-26 03:11:32 UTC FDB015379 Trigoneoside XIb Constituent of Trigonella foenum-graecum (fenugreek). Trigoneoside XIb is found in herbs and spices and fenugreek. (-)-Trigoneoside XIb Trigoneoside XIb C44H74O19 907.047 906.482430186 2-[4-(16-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 2-[4-(16-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 290347-58-9 CC(CCC1(O)OC2CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O InChI=1S/C44H74O19/c1-18(16-57-39-37(55)34(52)32(50)28(14-45)60-39)7-10-44(56)19(2)30-27(63-44)12-23-21-6-5-20-11-26(24(47)13-43(20,4)22(21)8-9-42(23,30)3)59-41-38(35(53)33(51)29(15-46)61-41)62-40-36(54)31(49)25(48)17-58-40/h18-41,45-56H,5-17H2,1-4H3 RLAUJYFETVMGAO-UHFFFAOYSA-N belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Steroidal saponins Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Aliphatic heteropolycyclic compounds Acetals Alkyl glycosides Cyclic alcohols and derivatives Disaccharides Diterpene glycosides Diterpenoids Fatty acyl glycosides of mono- and disaccharides Furostanes and derivatives Hemiacetals Hydrocarbon derivatives Hydroxysteroids O-glycosyl compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tetrahydrofurans 2-hydroxysteroid 22-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Alkyl glycoside Cyclic alcohol Disaccharide Diterpene glycoside Diterpenoid Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Furostane-skeleton Glycosyl compound Hemiacetal Hydrocarbon derivative Hydroxysteroid O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroidal saponin Terpene glycoside Tetrahydrofuran logp -0.97 ALOGPS logs -3.10 ALOGPS solubility 7.25e-01 g/l ALOGPS logp -1.6 ChemAxon pka_strongest_acidic 11.56 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 2-[4-(16-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 907.047 ChemAxon mono_mass 906.482430186 ChemAxon smiles CC(CCC1(O)OC2CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O ChemAxon formula C44H74O19 ChemAxon inchi InChI=1S/C44H74O19/c1-18(16-57-39-37(55)34(52)32(50)28(14-45)60-39)7-10-44(56)19(2)30-27(63-44)12-23-21-6-5-20-11-26(24(47)13-43(20,4)22(21)8-9-42(23,30)3)59-41-38(35(53)33(51)29(15-46)61-41)62-40-36(54)31(49)25(48)17-58-40/h18-41,45-56H,5-17H2,1-4H3 ChemAxon inchikey RLAUJYFETVMGAO-UHFFFAOYSA-N ChemAxon polar_surface_area 307.37 ChemAxon refractivity 215.56 ChemAxon polarizability 98.05 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 19 ChemAxon donor_count 12 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 136390 Specdb::NmrOneD 136391 Specdb::NmrOneD 136392 Specdb::NmrOneD 136393 Specdb::NmrOneD 136394 Specdb::NmrOneD 136395 Specdb::NmrOneD 136396 Specdb::NmrOneD 136397 Specdb::NmrOneD 136398 Specdb::NmrOneD 136399 Specdb::NmrOneD 136400 Specdb::NmrOneD 136401 Specdb::NmrOneD 136402 Specdb::NmrOneD 136403 Specdb::NmrOneD 136404 Specdb::NmrOneD 136405 Specdb::NmrOneD 136406 Specdb::NmrOneD 136407 Specdb::NmrOneD 136408 Specdb::NmrOneD 136409 Specdb::MsMs 69144 Specdb::MsMs 69145 Specdb::MsMs 69146 Specdb::MsMs 127359 Specdb::MsMs 127360 Specdb::MsMs 127361 Specdb::MsMs 2310896 Specdb::MsMs 2310897 Specdb::MsMs 2310898 Specdb::MsMs 2651285 Specdb::MsMs 2651286 Specdb::MsMs 2651287 HMDB36485 #<Reference:0x000055ce31a17cc8> Fenugreek Type 1 specific Trigonella foenum-graecum 78534 Herbs and Spices Unknown generic