1.0 2010-04-08 22:13:58 UTC 2019-11-26 03:16:46 UTC FDB018834 29-[Glucosyl-(1->2)-glucosyl]katonic acid 3-[rhamnosyl-(1->2)[rhamnosyl-(1->4)]-glucosyl-(1->2)-glucuronide] Constituent of Cyamopsis tetragonoloba (guar). 29-[Glucosyl-(1->2)-glucosyl]katonic acid 3-[rhamnosyl-(1->2)[rhamnosyl-(1->4)]-glucosyl-(1->2)-glucuronide] is found in pulses. 2-Ethylhexyl dihydrogen ate, ditriethanolamine salt 29-[Glucosyl-(1->2)-glucosyl]katonic acid 3-[rhamnosyl-(1->2)[rhamnosyl-(1->4)]-glucosyl-(1->2)-glucuronide] 3a-Hydroxy-12-oleanen-29-oic acid 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->4)]-b-D-glucopyranosyl-(1->2)-b-D-glucuronopyranoside] 29-O-[b-D-glucopyranosyl-(1->2)-b-D-glucopyranosyl] ester Katonic acid 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->4)]-b-D-glucopyranosyl-(1->2)-b-D-glucuronopyranoside] 29-O-[b-D-glucopyranosyl-(1->2)-b-D-glucopyranosyl] ester Mono(2-ethylhexyl) ate triethanolamine salt (1:2) C66H106O32 1411.5286 1410.666721296 6-{[11-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4,4,6a,6b,8a,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}-3,4-dihydroxy-5-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}oxane-2-carboxylic acid 6-{[11-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}oxane-2-carboxylic acid 107110-04-3 CC1OC(OC2C(O)C(OC3OC(C)C(O)C(O)C3O)C(OC3C(O)C(O)C(OC3OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(CCC6(C)CCC54C)C(=O)OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C3(C)C)C(O)=O)OC2CO)C(O)C(O)C1O InChI=1S/C66H106O32/c1-24-34(70)38(74)44(80)54(87-24)93-48-30(23-69)91-57(52(47(48)83)96-55-45(81)39(75)35(71)25(2)88-55)97-51-43(79)42(78)49(53(84)85)94-59(51)92-33-13-14-64(7)31(61(33,3)4)12-15-66(9)32(64)11-10-26-27-20-63(6,17-16-62(27,5)18-19-65(26,66)8)60(86)98-58-50(41(77)37(73)29(22-68)90-58)95-56-46(82)40(76)36(72)28(21-67)89-56/h10,24-25,27-52,54-59,67-83H,11-23H2,1-9H3,(H,84,85) IGTFYSDYGNVEHK-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 Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acid esters Carboxylic acids Dicarboxylic acids and derivatives Fatty acyl glycosides Hydrocarbon derivatives O-glucuronides O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrans Secondary alcohols Triterpenoids 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 Fatty acyl Fatty acyl glycoside Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid O-glucuronide O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Pyran Secondary alcohol Triterpene saponin Triterpenoid logp 0.47 ALOGPS logs -2.79 ALOGPS solubility 2.30e+00 g/l ALOGPS logp -2.1 ChemAxon pka_strongest_acidic 3.36 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 6-{[11-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4,4,6a,6b,8a,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}-3,4-dihydroxy-5-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}oxane-2-carboxylic acid ChemAxon average_mass 1411.5286 ChemAxon mono_mass 1410.666721296 ChemAxon smiles CC1OC(OC2C(O)C(OC3OC(C)C(O)C(O)C3O)C(OC3C(O)C(O)C(OC3OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(CCC6(C)CCC54C)C(=O)OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C3(C)C)C(O)=O)OC2CO)C(O)C(O)C1O ChemAxon formula C66H106O32 ChemAxon inchi InChI=1S/C66H106O32/c1-24-34(70)38(74)44(80)54(87-24)93-48-30(23-69)91-57(52(47(48)83)96-55-45(81)39(75)35(71)25(2)88-55)97-51-43(79)42(78)49(53(84)85)94-59(51)92-33-13-14-64(7)31(61(33,3)4)12-15-66(9)32(64)11-10-26-27-20-63(6,17-16-62(27,5)18-19-65(26,66)8)60(86)98-58-50(41(77)37(73)29(22-68)90-58)95-56-46(82)40(76)36(72)28(21-67)89-56/h10,24-25,27-52,54-59,67-83H,11-23H2,1-9H3,(H,84,85) ChemAxon inchikey IGTFYSDYGNVEHK-UHFFFAOYSA-N ChemAxon polar_surface_area 509.04 ChemAxon refractivity 324.9 ChemAxon polarizability 145.23 ChemAxon rotatable_bond_count 17 ChemAxon acceptor_count 31 ChemAxon donor_count 18 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 80358 Specdb::MsMs 80359 Specdb::MsMs 80360 Specdb::MsMs 141210 Specdb::MsMs 141211 Specdb::MsMs 141212 Specdb::MsMs 2297099 Specdb::MsMs 2297100 Specdb::MsMs 2297101 Specdb::MsMs 2642511 Specdb::MsMs 2642512 Specdb::MsMs 2642513 Specdb::NmrOneD 32062 Specdb::NmrOneD 32063 Specdb::NmrOneD 32064 Specdb::NmrOneD 32065 Specdb::NmrOneD 32066 Specdb::NmrOneD 32067 Specdb::NmrOneD 32068 Specdb::NmrOneD 32069 Specdb::NmrOneD 32070 Specdb::NmrOneD 32071 Specdb::NmrOneD 32072 Specdb::NmrOneD 32073 Specdb::NmrOneD 32074 Specdb::NmrOneD 32075 Specdb::NmrOneD 32076 Specdb::NmrOneD 32077 Specdb::NmrOneD 32078 Specdb::NmrOneD 32079 Specdb::NmrOneD 32080 Specdb::NmrOneD 32081 HMDB39289 #<Reference:0x000055ce335de880> Pulses Unknown generic