1.0 2010-04-08 22:11:39 UTC 2019-11-26 03:11:11 UTC FDB015103 b-Chlorogenin 3-[2'',4''-dirhamnosylglucoside] Constituent of Allium ampeloprasum (great-head garlic). b-Chlorogenin 3-[2'',4''-dirhamnosylglucoside] is found in onion-family vegetables. b-Chlorogenin 3-[2''-rhamnosyl-4''-rhamnosylglucoside] b-Chlorogenin 3-[2'',4''-dirhamnosylglucoside] b-Chlorogenin 3-[a-L-rhamnosyl-(1->2)-[a-L-rhamnosyl-(1->4)]-b-D-glucoside] b-Chlorogenin 3-O-[a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->4)]-b-D-glucopyranoside] C45H74O17 887.0589 886.492600942 2-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-19'-oloxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 2-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-19'-oloxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 256642-44-1 CC1C2C(CC3C4CC(O)C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C45H74O17/c1-18-7-12-45(55-17-18)19(2)30-28(62-45)15-25-23-14-27(47)26-13-22(8-10-43(26,5)24(23)9-11-44(25,30)6)58-42-39(61-41-36(53)34(51)32(49)21(4)57-41)37(54)38(29(16-46)59-42)60-40-35(52)33(50)31(48)20(3)56-40/h18-42,46-54H,7-17H2,1-6H3 AXDIWOQMQMPLJH-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-hydroxysteroids Cyclic alcohols and derivatives Hydrocarbon derivatives Ketals O-glycosyl compounds Oligosaccharides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Spirostanes and derivatives Tetrahydrofurans Triterpenoids 6-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Cyclic alcohol Glycosyl compound Hydrocarbon derivative Hydroxysteroid Ketal O-glycosyl compound Oligosaccharide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Spirostane skeleton Steroidal saponin Tetrahydrofuran Triterpenoid logp 0.10 ALOGPS logs -3.30 ALOGPS solubility 4.41e-01 g/l ALOGPS logp 0.81 ChemAxon pka_strongest_acidic 11.88 ChemAxon pka_strongest_basic -3 ChemAxon iupac 2-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-19'-oloxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol ChemAxon average_mass 887.0589 ChemAxon mono_mass 886.492600942 ChemAxon smiles CC1C2C(CC3C4CC(O)C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CO1 ChemAxon formula C45H74O17 ChemAxon inchi InChI=1S/C45H74O17/c1-18-7-12-45(55-17-18)19(2)30-28(62-45)15-25-23-14-27(47)26-13-22(8-10-43(26,5)24(23)9-11-44(25,30)6)58-42-39(61-41-36(53)34(51)32(49)21(4)57-41)37(54)38(29(16-46)59-42)60-40-35(52)33(50)31(48)20(3)56-40/h18-42,46-54H,7-17H2,1-6H3 ChemAxon inchikey AXDIWOQMQMPLJH-UHFFFAOYSA-N ChemAxon polar_surface_area 255.91 ChemAxon refractivity 215.16 ChemAxon polarizability 96.93 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 17 ChemAxon donor_count 9 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 100764 Specdb::MsMs 100765 Specdb::MsMs 100766 Specdb::MsMs 166206 Specdb::MsMs 166207 Specdb::MsMs 166208 Specdb::MsMs 2268976 Specdb::MsMs 2268977 Specdb::MsMs 2268978 Specdb::MsMs 3072972 Specdb::MsMs 3072973 Specdb::MsMs 3072974 HMDB36245 #<Reference:0x000055ce3364aaa8> 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