1.0 2010-04-08 22:09:25 UTC 2019-11-26 03:04:28 UTC FDB011021 5,6-Dehydrodemissine Alkaloid from potato (Solanum commersonii). 5,6-Dehydrodemissine is found in potato. 5,6-Dehydrodemissine D5-Demissine C50H81NO20 1016.1728 1015.535194037 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)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-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)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 195433-57-9 CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O InChI=1S/C50H81NO20/c1-20-5-8-27-21(2)33-28(51(27)15-20)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)65-46-41(63)38(60)42(32(18-54)68-46)69-48-44(71-47-40(62)37(59)35(57)30(16-52)66-47)43(36(58)31(17-53)67-48)70-45-39(61)34(56)29(55)19-64-45/h6,20-21,23-48,52-63H,5,7-19H2,1-4H3 AGGQBLQYYGOWKY-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 Azasteroids and derivatives Delta-5-steroids Diterpene glycosides Diterpenoids Hydrocarbon derivatives Indolizidines N-alkylpyrrolidines O-glycosyl compounds Oligosaccharides Organopnictogen compounds Oxacyclic compounds Oxanes Piperidines Polyols Primary alcohols Secondary alcohols Solanidines and derivatives Trialkylamines Acetal Alcohol Aliphatic heteropolycyclic compound Alkaloid or derivatives Amine Azacycle Azasteroid Delta-5-steroid Diterpene glycoside Diterpenoid Glycosyl compound Hydrocarbon derivative Indolizidine N-alkylpyrrolidine O-glycosyl compound Oligosaccharide Organic nitrogen compound Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxane Piperidine Polyol Primary alcohol Pyrrolidine Secondary alcohol Solanidane skeleton Steroidal alkaloid Steroidal saponin Terpene glycoside Tertiary aliphatic amine Tertiary amine logp 0.33 ALOGPS logs -2.78 ALOGPS solubility 1.69e+00 g/l ALOGPS logp -2.7 ChemAxon pka_strongest_acidic 12.11 ChemAxon pka_strongest_basic 11.7 ChemAxon iupac 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)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 1016.1728 ChemAxon mono_mass 1015.535194037 ChemAxon smiles CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O ChemAxon formula C50H81NO20 ChemAxon inchi InChI=1S/C50H81NO20/c1-20-5-8-27-21(2)33-28(51(27)15-20)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)65-46-41(63)38(60)42(32(18-54)68-46)69-48-44(71-47-40(62)37(59)35(57)30(16-52)66-47)43(36(58)31(17-53)67-48)70-45-39(61)34(56)29(55)19-64-45/h6,20-21,23-48,52-63H,5,7-19H2,1-4H3 ChemAxon inchikey AGGQBLQYYGOWKY-UHFFFAOYSA-N ChemAxon polar_surface_area 319.84 ChemAxon refractivity 244.55 ChemAxon polarizability 109.87 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 21 ChemAxon donor_count 12 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 117498 Specdb::NmrOneD 117499 Specdb::NmrOneD 117500 Specdb::NmrOneD 117501 Specdb::NmrOneD 117502 Specdb::NmrOneD 117503 Specdb::NmrOneD 117504 Specdb::NmrOneD 117505 Specdb::NmrOneD 117506 Specdb::NmrOneD 117507 Specdb::NmrOneD 117508 Specdb::NmrOneD 117509 Specdb::NmrOneD 117510 Specdb::NmrOneD 117511 Specdb::NmrOneD 117512 Specdb::NmrOneD 117513 Specdb::NmrOneD 117514 Specdb::NmrOneD 117515 Specdb::NmrOneD 117516 Specdb::NmrOneD 117517 Specdb::MsMs 70896 Specdb::MsMs 70897 Specdb::MsMs 70898 Specdb::MsMs 129462 Specdb::MsMs 129463 Specdb::MsMs 129464 Specdb::MsMs 3035915 Specdb::MsMs 3035916 Specdb::MsMs 3035917 Specdb::MsMs 3103895 Specdb::MsMs 3103896 Specdb::MsMs 3103897 HMDB33029 #<Reference:0x000055ce32fc4b20> Potato Type 1 specific Solanum tuberosum 4113