1.0 2010-04-08 22:12:49 UTC 2019-11-26 03:14:10 UTC FDB017083 Tragopogonsaponin J Isolated from Tragopogon porrifolius (salsify). Tragopogonsaponin J is found in green vegetables. Tragopogonsaponin J C57H84O22 1121.2637 1120.545424372 3,4,5-trihydroxy-6-[(8-hydroxy-8a-{[(5-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)propanoyl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]carbonyl}-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]oxane-2-carboxylic acid 3,4,5-trihydroxy-6-[(8-hydroxy-8a-{[(5-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)propanoyl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]carbonyl}-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]oxane-2-carboxylic acid 134361-70-9 COC1=CC(CCC(=O)OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7O)C(O)=O)C(C)(C)C6CCC5(C)C3(C)CC4O)OCC(O)C2OC2OC(CO)C(O)C(O)C2O)=CC=C1O InChI=1S/C57H84O22/c1-52(2)19-20-57(51(71)79-50-46(76-37(62)14-10-26-9-12-29(59)31(21-26)72-8)44(30(60)25-73-50)77-48-42(67)39(64)38(63)32(24-58)74-48)28(22-52)27-11-13-34-54(5)17-16-36(75-49-43(68)40(65)41(66)45(78-49)47(69)70)53(3,4)33(54)15-18-55(34,6)56(27,7)23-35(57)61/h9,11-12,21,28,30,32-36,38-46,48-50,58-61,63-68H,10,13-20,22-25H2,1-8H3,(H,69,70) KGBRFKGPHZOVCQ-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 Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Acetals Alkyl aryl ethers Anisoles Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acid esters Carboxylic acids Cyclic alcohols and derivatives Disaccharides Fatty acid esters Hydrocarbon derivatives Methoxybenzenes Methoxyphenols O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenoxy compounds Polyols Primary alcohols Pyrans Secondary alcohols Tricarboxylic acids and derivatives Triterpenoids 1-hydroxy-2-unsubstituted benzenoid 1-o-glucuronide Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Disaccharide Ether Fatty acid ester Fatty acyl Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid Methoxybenzene Methoxyphenol Monocyclic benzene moiety O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenoxy compound Polyol Primary alcohol Pyran Secondary alcohol Tricarboxylic acid or derivatives Triterpene saponin Triterpenoid logp 2.99 ALOGPS logs -4.12 ALOGPS solubility 8.43e-02 g/l ALOGPS logp 2.76 ChemAxon pka_strongest_acidic 3.59 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3,4,5-trihydroxy-6-[(8-hydroxy-8a-{[(5-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)propanoyl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]carbonyl}-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]oxane-2-carboxylic acid ChemAxon average_mass 1121.2637 ChemAxon mono_mass 1120.545424372 ChemAxon smiles COC1=CC(CCC(=O)OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7O)C(O)=O)C(C)(C)C6CCC5(C)C3(C)CC4O)OCC(O)C2OC2OC(CO)C(O)C(O)C2O)=CC=C1O ChemAxon formula C57H84O22 ChemAxon inchi InChI=1S/C57H84O22/c1-52(2)19-20-57(51(71)79-50-46(76-37(62)14-10-26-9-12-29(59)31(21-26)72-8)44(30(60)25-73-50)77-48-42(67)39(64)38(63)32(24-58)74-48)28(22-52)27-11-13-34-54(5)17-16-36(75-49-43(68)40(65)41(66)45(78-49)47(69)70)53(3,4)33(54)15-18-55(34,6)56(27,7)23-35(57)61/h9,11-12,21,28,30,32-36,38-46,48-50,58-61,63-68H,10,13-20,22-25H2,1-8H3,(H,69,70) ChemAxon inchikey KGBRFKGPHZOVCQ-UHFFFAOYSA-N ChemAxon polar_surface_area 347.58 ChemAxon refractivity 273.22 ChemAxon polarizability 118.73 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 20 ChemAxon donor_count 11 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 79602 Specdb::MsMs 79603 Specdb::MsMs 79604 Specdb::MsMs 140247 Specdb::MsMs 140248 Specdb::MsMs 140249 Specdb::MsMs 2398443 Specdb::MsMs 2398444 Specdb::MsMs 2398445 Specdb::MsMs 2537261 Specdb::MsMs 2537262 Specdb::MsMs 2537263 HMDB37924 #<Reference:0x000055ce316bad50> Green vegetables Unknown generic