1.0 2010-04-08 22:15:11 UTC 2019-11-26 03:19:18 UTC FDB020681 Stipuleanoside R2 Constituent of Aralia elata (Japanese angelica tree). Stipuleanoside R2 is found in green vegetables. Stipuleanoside R2 C53H84O23 1089.2203 1088.540338994 6-{[4,4,6a,6b,11,11,14b-heptamethyl-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-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid 6-{[4,4,6a,6b,11,11,14b-heptamethyl-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-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid 96627-72-4 CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(OC7OC(CO)C(O)C7O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C53H84O23/c1-48(2)14-16-53(47(68)76-45-37(64)34(61)31(58)25(20-55)71-45)17-15-51(6)22(23(53)18-48)8-9-28-50(5)12-11-29(49(3,4)27(50)10-13-52(28,51)7)72-46-38(65)39(73-44-36(63)33(60)30(57)24(19-54)69-44)40(41(75-46)42(66)67)74-43-35(62)32(59)26(21-56)70-43/h8,23-41,43-46,54-65H,9-21H2,1-7H3,(H,66,67) ZVGISQJHCGILNM-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 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 Tetrahydrofurans Triterpenoids 1-o-glucuronide Acetal Alcohol Aliphatic heteropolycyclic compound 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 O-glucuronide O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Pyran Secondary alcohol Tetrahydrofuran Triterpene saponin Triterpenoid logp 1.22 ALOGPS logs -3.28 ALOGPS solubility 5.75e-01 g/l ALOGPS melting_point Mp 210-215 dec. (Me ester) logp -0.035 ChemAxon pka_strongest_acidic 3.41 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 6-{[4,4,6a,6b,11,11,14b-heptamethyl-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-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid ChemAxon average_mass 1089.2203 ChemAxon mono_mass 1088.540338994 ChemAxon smiles CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(OC7OC(CO)C(O)C7O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O ChemAxon formula C53H84O23 ChemAxon inchi InChI=1S/C53H84O23/c1-48(2)14-16-53(47(68)76-45-37(64)34(61)31(58)25(20-55)71-45)17-15-51(6)22(23(53)18-48)8-9-28-50(5)12-11-29(49(3,4)27(50)10-13-52(28,51)7)72-46-38(65)39(73-44-36(63)33(60)30(57)24(19-54)69-44)40(41(75-46)42(66)67)74-43-35(62)32(59)26(21-56)70-43/h8,23-41,43-46,54-65H,9-21H2,1-7H3,(H,66,67) ChemAxon inchikey ZVGISQJHCGILNM-UHFFFAOYSA-N ChemAxon polar_surface_area 370.97 ChemAxon refractivity 257.2 ChemAxon polarizability 115.43 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 22 ChemAxon donor_count 13 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 898783 Specdb::MsMs 898784 Specdb::MsMs 898785 Specdb::MsMs 943021 Specdb::MsMs 943022 Specdb::MsMs 943023 Specdb::MsMs 2286967 Specdb::MsMs 2286968 Specdb::MsMs 2286969 Specdb::MsMs 3082626 Specdb::MsMs 3082627 Specdb::MsMs 3082628 Specdb::NmrOneD 43782 Specdb::NmrOneD 43783 Specdb::NmrOneD 43784 Specdb::NmrOneD 43785 Specdb::NmrOneD 43786 Specdb::NmrOneD 43787 Specdb::NmrOneD 43788 Specdb::NmrOneD 43789 Specdb::NmrOneD 43790 Specdb::NmrOneD 43791 Specdb::NmrOneD 43792 Specdb::NmrOneD 43793 Specdb::NmrOneD 43794 Specdb::NmrOneD 43795 Specdb::NmrOneD 43796 Specdb::NmrOneD 43797 Specdb::NmrOneD 43798 Specdb::NmrOneD 43799 Specdb::NmrOneD 43800 Specdb::NmrOneD 43801 HMDB40855 #<Reference:0x000055ce32f44830> Green vegetables Unknown generic