1.0 2010-04-08 22:05:16 UTC 2019-11-26 02:57:06 UTC FDB002163 beta1-Chaconine Alkaloid from potato subspecies (Solanum chacoense, Solanum commersonii, Solanum crispum, Solanum tuberosum, Solanum ajanhuiri and Solanum stenotomum, Solanaceae). beta1-Chaconine is found in alcoholic beverages and potato. b1-Chaconine beta-Chaconine beta(1)-Chaconine C39H63NO10 705.9182 705.445197241 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-({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}-6-methyloxane-3,4,5-triol 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-({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}-6-methyloxane-3,4,5-triol 472-51-5 CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O InChI=1S/C39H63NO10/c1-18-6-9-26-19(2)29-27(40(26)16-18)15-25-23-8-7-21-14-22(10-12-38(21,4)24(23)11-13-39(25,29)5)48-37-35(33(45)31(43)28(17-41)49-37)50-36-34(46)32(44)30(42)20(3)47-36/h7,18-20,22-37,41-46H,6,8-17H2,1-5H3 ZLSYCIYRYZUJCZ-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 logp 2.54 ALOGPS logs -3.88 ALOGPS solubility 9.21e-02 g/l ALOGPS melting_point Mp 287-292° dec. logp 1.51 ChemAxon pka_strongest_acidic 11.95 ChemAxon pka_strongest_basic 12.43 ChemAxon iupac 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-({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}-6-methyloxane-3,4,5-triol ChemAxon average_mass 705.9182 ChemAxon mono_mass 705.445197241 ChemAxon smiles CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O ChemAxon formula C39H63NO10 ChemAxon inchi InChI=1S/C39H63NO10/c1-18-6-9-26-19(2)29-27(40(26)16-18)15-25-23-8-7-21-14-22(10-12-38(21,4)24(23)11-13-39(25,29)5)48-37-35(33(45)31(43)28(17-41)49-37)50-36-34(46)32(44)30(42)20(3)47-36/h7,18-20,22-37,41-46H,6,8-17H2,1-5H3 ChemAxon inchikey ZLSYCIYRYZUJCZ-UHFFFAOYSA-N ChemAxon polar_surface_area 161.54 ChemAxon refractivity 184.14 ChemAxon polarizability 81.21 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 11 ChemAxon donor_count 6 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 7589 Specdb::MsMs 7590 Specdb::MsMs 7591 Specdb::MsMs 14261 Specdb::MsMs 14262 Specdb::MsMs 14263 Specdb::MsMs 2253524 Specdb::MsMs 2381222 Specdb::MsMs 2381223 Specdb::MsMs 2381224 Specdb::MsMs 2580552 Specdb::MsMs 2580553 Specdb::MsMs 2580554 Specdb::CMs 751595 Specdb::CMs 751596 Specdb::CMs 751597 Specdb::CMs 751598 Specdb::CMs 751599 Specdb::CMs 751600 Specdb::CMs 751601 Specdb::CMs 751602 Specdb::CMs 751603 Specdb::CMs 751604 Specdb::CMs 751605 Specdb::CMs 751606 Specdb::CMs 751607 Specdb::CMs 751608 Specdb::CMs 751609 Specdb::CMs 751610 Specdb::CMs 751611 Specdb::CMs 751612 Specdb::CMs 751613 Specdb::CMs 751614 Specdb::CMs 751615 Specdb::CMs 751616 Specdb::CMs 751617 Specdb::CMs 751618 Specdb::CMs 751619 HMDB30321 #<Reference:0x000055ce302af950> Alcoholic beverages Unknown generic Potato Type 1 specific Solanum tuberosum 4113