1.0 2010-04-08 22:12:49 UTC 2019-11-26 03:14:09 UTC FDB017067 Tragopogonsaponin B Isolated from Tragopogon porrifolius (salsify). Tragopogonsaponin B is found in green vegetables. Tragopogonsaponin B C50H70O16 927.0812 926.466386192 (2S,3S,4S,5R,6R)-6-{[(3S,6aR,6bS,8R,8aR,12aS,14bR)-8a-({[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-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}-3,4,5-trihydroxyoxane-2-carboxylic acid (2S,3S,4S,5R,6R)-6-{[(3S,6aR,6bS,8R,8aR,12aS,14bR)-8a-({[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-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}-3,4,5-trihydroxyoxane-2-carboxylic acid 134361-65-2 O[C@@H]1CO[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@H]1O InChI=1S/C50H70O16/c1-45(2)20-21-50(44(61)66-43-40(35(55)29(52)24-62-43)64-34(54)15-10-25-8-11-26(51)12-9-25)28(22-45)27-13-14-31-47(5)18-17-33(63-42-38(58)36(56)37(57)39(65-42)41(59)60)46(3,4)30(47)16-19-48(31,6)49(27,7)23-32(50)53/h8-13,15,28-33,35-40,42-43,51-53,55-58H,14,16-24H2,1-7H3,(H,59,60)/b15-10+/t28-,29+,30?,31?,32+,33-,35-,36-,37-,38+,39-,40+,42+,43-,47-,48+,49+,50+/m0/s1 WXQNYXVJRJEBPT-XLRBPNDWSA-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 Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Cinnamic acid esters Coumaric acid esters Coumaric acids and derivatives Cyclic alcohols and derivatives Enoate esters Fatty acid esters Hydrocarbon derivatives Monosaccharides O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Pyrans Secondary alcohols Styrenes Tricarboxylic acids and derivatives Triterpenoids 1-hydroxy-2-unsubstituted benzenoid 1-o-glucuronide Acetal Alcohol Alpha,beta-unsaturated carboxylic ester Aromatic heteropolycyclic compound Benzenoid Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid ester Coumaric acid or derivatives Cyclic alcohol Enoate ester Fatty acid ester Fatty acyl Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid Hydroxycinnamic acid or derivatives Monocyclic benzene moiety Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Pyran Secondary alcohol Styrene Tricarboxylic acid or derivatives Triterpene saponin Triterpenoid logp 4.36 ALOGPS logs -4.86 ALOGPS solubility 1.28e-02 g/l ALOGPS logp 5.01 ChemAxon pka_strongest_acidic 3.59 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac (2S,3S,4S,5R,6R)-6-{[(3S,6aR,6bS,8R,8aR,12aS,14bR)-8a-({[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-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}-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 927.0812 ChemAxon mono_mass 926.466386192 ChemAxon smiles O[C@@H]1CO[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@H]1O ChemAxon formula C50H70O16 ChemAxon inchi InChI=1S/C50H70O16/c1-45(2)20-21-50(44(61)66-43-40(35(55)29(52)24-62-43)64-34(54)15-10-25-8-11-26(51)12-9-25)28(22-45)27-13-14-31-47(5)18-17-33(63-42-38(58)36(56)37(57)39(65-42)41(59)60)46(3,4)30(47)16-19-48(31,6)49(27,7)23-32(50)53/h8-13,15,28-33,35-40,42-43,51-53,55-58H,14,16-24H2,1-7H3,(H,59,60)/b15-10+/t28-,29+,30?,31?,32+,33-,35-,36-,37-,38+,39-,40+,42+,43-,47-,48+,49+,50+/m0/s1 ChemAxon inchikey WXQNYXVJRJEBPT-XLRBPNDWSA-N ChemAxon polar_surface_area 259.2 ChemAxon refractivity 235.44 ChemAxon polarizability 100.34 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 14 ChemAxon donor_count 8 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 81567 Specdb::MsMs 81568 Specdb::MsMs 81569 Specdb::MsMs 142698 Specdb::MsMs 142699 Specdb::MsMs 142700 Specdb::MsMs 2348843 Specdb::MsMs 2348844 Specdb::MsMs 2348845 Specdb::MsMs 2586751 Specdb::MsMs 2586752 Specdb::MsMs 2586753 HMDB37911 #<Reference:0x000055ce2ec02f68> Green vegetables Unknown generic