1.0 2010-04-08 22:09:50 UTC 2019-11-26 03:05:27 UTC FDB011806 beta-Solanine Alkaloid from potato subspecies (Solanum tuberosum and Solanum chacoense, Solanaceae). beta-Solanine is found in alcoholic beverages and potato. b-Solanine beta-Solanine C39H63NO11 721.9176 721.440111863 2-{[3,5-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-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 2-{[3,5-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-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 61877-94-9 CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O InChI=1S/C39H63NO11/c1-18-5-8-25-19(2)29-26(40(25)15-18)14-24-22-7-6-20-13-21(9-11-38(20,3)23(22)10-12-39(24,29)4)48-37-34(47)35(31(44)28(17-42)50-37)51-36-33(46)32(45)30(43)27(16-41)49-36/h6,18-19,21-37,41-47H,5,7-17H2,1-4H3 OCVQAFQRXHOFMV-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 Disaccharides Diterpene glycosides Diterpenoids Hydrocarbon derivatives Indolizidines N-alkylpyrrolidines O-glycosyl compounds 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 Disaccharide Diterpene glycoside Diterpenoid Glycosyl compound Hydrocarbon derivative Indolizidine N-alkylpyrrolidine O-glycosyl compound 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 a glycoalkaloid logp 1.91 ALOGPS logs -3.45 ALOGPS solubility 2.54e-01 g/l ALOGPS melting_point Mp 290° logp 0.34 ChemAxon pka_strongest_acidic 12.28 ChemAxon pka_strongest_basic 11.83 ChemAxon iupac 2-{[3,5-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-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 721.9176 ChemAxon mono_mass 721.440111863 ChemAxon smiles CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O ChemAxon formula C39H63NO11 ChemAxon inchi InChI=1S/C39H63NO11/c1-18-5-8-25-19(2)29-26(40(25)15-18)14-24-22-7-6-20-13-21(9-11-38(20,3)23(22)10-12-39(24,29)4)48-37-34(47)35(31(44)28(17-42)50-37)51-36-33(46)32(45)30(43)27(16-41)49-36/h6,18-19,21-37,41-47H,5,7-17H2,1-4H3 ChemAxon inchikey OCVQAFQRXHOFMV-UHFFFAOYSA-N ChemAxon polar_surface_area 181.77 ChemAxon refractivity 185.68 ChemAxon polarizability 82.67 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 12 ChemAxon donor_count 7 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 760559 Specdb::CMs 760560 Specdb::CMs 760561 Specdb::CMs 760562 Specdb::CMs 760563 Specdb::CMs 760564 Specdb::CMs 760565 Specdb::CMs 760566 Specdb::CMs 760567 Specdb::CMs 760568 Specdb::CMs 760569 Specdb::CMs 760570 Specdb::CMs 760571 Specdb::CMs 760572 Specdb::CMs 760573 Specdb::CMs 760574 Specdb::CMs 760575 Specdb::CMs 760576 Specdb::CMs 760577 Specdb::CMs 760578 Specdb::CMs 760579 Specdb::CMs 760580 Specdb::CMs 760581 Specdb::CMs 760582 Specdb::CMs 760583 Specdb::MsMs 69945 Specdb::MsMs 69946 Specdb::MsMs 69947 Specdb::MsMs 128334 Specdb::MsMs 128335 Specdb::MsMs 128336 Specdb::MsMs 2234043 Specdb::MsMs 2371423 Specdb::MsMs 2371424 Specdb::MsMs 2371425 Specdb::MsMs 2564280 Specdb::MsMs 2564281 Specdb::MsMs 2564282 HMDB33696 #<Reference:0x000055ce31a21cc8> Alcoholic beverages Unknown generic Potato Type 1 specific Solanum tuberosum 4113