1.0 2010-04-08 22:08:12 UTC 2019-11-26 03:02:59 UTC FDB008697 Dehydrotomatine Alkaloid from Lycopersicon esculentum (tomato). Dehydrotomatine is found in garden tomato. Dehydrotomatine Tomatidenol 3-lycotetraoside C50H81NO21 1032.1722 1031.530108659 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-eneoxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-eneoxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 157604-98-3 CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CN1 InChI=1S/C50H81NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h5,20-21,23-47,51-63H,6-19H2,1-4H3 BYMOGFTUZUEFHY-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 Alkaloids and derivatives Azacyclic compounds Azaspirodecane derivatives Azasteroids and derivatives Delta-5-steroids Dialkylamines Diterpene glycosides Diterpenoids Hemiaminals Hydrocarbon derivatives O-glycosyl compounds Oligosaccharides Organopnictogen compounds Oxacyclic compounds Oxanes Piperidines Polyols Primary alcohols Secondary alcohols Spirosolanes and derivatives Tetrahydrofurans Acetal Alcohol Aliphatic heteropolycyclic compound Alkaloid or derivatives Amine Azacycle Azaspirodecane Azasteroid Delta-5-steroid Diterpene glycoside Diterpenoid Glycosyl compound Hemiaminal Hydrocarbon derivative O-glycosyl compound Oligosaccharide Organic nitrogen compound Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxane Piperidine Polyol Primary alcohol Secondary alcohol Secondary aliphatic amine Secondary amine Spirosolane skeleton Steroidal alkaloid Steroidal saponin Terpene glycoside Tetrahydrofuran logp -0.09 ALOGPS logs -2.75 ALOGPS solubility 1.82e+00 g/l ALOGPS logp -1.8 ChemAxon pka_strongest_acidic 11.78 ChemAxon pka_strongest_basic 9.54 ChemAxon iupac 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-eneoxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 1032.1722 ChemAxon mono_mass 1031.530108659 ChemAxon smiles CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CN1 ChemAxon formula C50H81NO21 ChemAxon inchi InChI=1S/C50H81NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h5,20-21,23-47,51-63H,6-19H2,1-4H3 ChemAxon inchikey BYMOGFTUZUEFHY-UHFFFAOYSA-N ChemAxon polar_surface_area 337.86 ChemAxon refractivity 245.64 ChemAxon polarizability 109.93 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 22 ChemAxon donor_count 13 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 111538 Specdb::NmrOneD 111539 Specdb::NmrOneD 111540 Specdb::NmrOneD 111541 Specdb::NmrOneD 111542 Specdb::NmrOneD 111543 Specdb::NmrOneD 111544 Specdb::NmrOneD 111545 Specdb::NmrOneD 111546 Specdb::NmrOneD 111547 Specdb::NmrOneD 111548 Specdb::NmrOneD 111549 Specdb::NmrOneD 111550 Specdb::NmrOneD 111551 Specdb::NmrOneD 111552 Specdb::NmrOneD 111553 Specdb::NmrOneD 111554 Specdb::NmrOneD 111555 Specdb::NmrOneD 111556 Specdb::NmrOneD 111557 Specdb::MsMs 71655 Specdb::MsMs 71656 Specdb::MsMs 71657 Specdb::MsMs 130362 Specdb::MsMs 130363 Specdb::MsMs 130364 Specdb::MsMs 2237909 Specdb::MsMs 2366071 Specdb::MsMs 2366072 Specdb::MsMs 2366073 Specdb::MsMs 2599050 Specdb::MsMs 2599051 Specdb::MsMs 2599052 HMDB32002 #<Reference:0x000055ce320b77e0> Cherry tomato Type 1 specific Solanum lycopersicum var. cerasiforme 195583 Garden tomato Type 1 specific Solanum lycopersicum 4081