1.0 2010-04-08 22:15:35 UTC 2019-11-26 03:20:07 UTC FDB021265 Chinenoside II Constituent of Allium chinense (rakkyo). Chinenoside II is found in onion-family vegetables. Chinenoside II C49H78O22 1019.1304 1018.49847418 16-({3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-6-en-19-one 16-({3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-6-en-19-one 172589-64-9 CC(CCC1=C(C)C2C(CC3C4CC(=O)C5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3O)C(OC3OCC(O)C(O)C3O)C(O)C2O)O1)COC1OC(CO)C(O)C(O)C1O InChI=1S/C49H78O22/c1-19(15-63-45-41(61)37(57)36(56)31(14-50)69-45)5-6-29-20(2)33-30(68-29)13-24-22-12-26(51)25-11-21(7-9-48(25,3)23(22)8-10-49(24,33)4)67-47-42(62)38(58)43(71-46-40(60)35(55)28(53)17-65-46)32(70-47)18-66-44-39(59)34(54)27(52)16-64-44/h19,21-25,27-28,30-47,50,52-62H,5-18H2,1-4H3 ALMJXWPCHVBUTP-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 6-oxosteroids Acetals Alkyl glycosides Dihydrofurans Diterpene glycosides Diterpenoids Furostanes and derivatives Hydrocarbon derivatives Ketones O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols 6-oxosteroid Acetal Alcohol Aliphatic heteropolycyclic compound Alkyl glycoside Carbonyl group Dihydrofuran Diterpene glycoside Diterpenoid Fatty acyl Fatty acyl glycoside Furostane-skeleton Glycosyl compound Hydrocarbon derivative Ketone O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxosteroid Polyol Primary alcohol Secondary alcohol Steroidal saponin Terpene glycoside logp -1.20 ALOGPS logs -3.04 ALOGPS solubility 9.21e-01 g/l ALOGPS logp -2.5 ChemAxon pka_strongest_acidic 11.68 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 16-({3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-6-en-19-one ChemAxon average_mass 1019.1304 ChemAxon mono_mass 1018.49847418 ChemAxon smiles CC(CCC1=C(C)C2C(CC3C4CC(=O)C5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3O)C(OC3OCC(O)C(O)C3O)C(O)C2O)O1)COC1OC(CO)C(O)C(O)C1O ChemAxon formula C49H78O22 ChemAxon inchi InChI=1S/C49H78O22/c1-19(15-63-45-41(61)37(57)36(56)31(14-50)69-45)5-6-29-20(2)33-30(68-29)13-24-22-12-26(51)25-11-21(7-9-48(25,3)23(22)8-10-49(24,33)4)67-47-42(62)38(58)43(71-46-40(60)35(55)28(53)17-65-46)32(70-47)18-66-44-39(59)34(54)27(52)16-64-44/h19,21-25,27-28,30-47,50,52-62H,5-18H2,1-4H3 ChemAxon inchikey ALMJXWPCHVBUTP-UHFFFAOYSA-N ChemAxon polar_surface_area 342.9 ChemAxon refractivity 240.99 ChemAxon polarizability 107.99 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 22 ChemAxon donor_count 12 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 298396 Specdb::MsMs 298397 Specdb::MsMs 298398 Specdb::MsMs 340141 Specdb::MsMs 340142 Specdb::MsMs 340143 Specdb::MsMs 2274156 Specdb::MsMs 2274157 Specdb::MsMs 2274158 Specdb::MsMs 3091687 Specdb::MsMs 3091688 Specdb::MsMs 3091689 Specdb::NmrOneD 46302 Specdb::NmrOneD 46303 Specdb::NmrOneD 46304 Specdb::NmrOneD 46305 Specdb::NmrOneD 46306 Specdb::NmrOneD 46307 Specdb::NmrOneD 46308 Specdb::NmrOneD 46309 Specdb::NmrOneD 46310 Specdb::NmrOneD 46311 Specdb::NmrOneD 46312 Specdb::NmrOneD 46313 Specdb::NmrOneD 46314 Specdb::NmrOneD 46315 Specdb::NmrOneD 46316 Specdb::NmrOneD 46317 Specdb::NmrOneD 46318 Specdb::NmrOneD 46319 Specdb::NmrOneD 46320 Specdb::NmrOneD 46321 HMDB41342 #<Reference:0x000055ce31c66bf0> Garden onion Type 1 specific Allium cepa 4679 Garden onion (var.) Type 1 specific Allium cepa var. cepa 4679 Green onion Type 1 Onion-family vegetables Unknown generic Red onion Type 1 Welsh onion Type 1 specific Allium fistulosum 35875