1.0 2010-04-08 22:14:23 UTC 2019-11-26 03:17:32 UTC FDB019482 Sativoside R2 Constituent of garlic roots (Allium sativum). Sativoside R2 is found in garlic, soft-necked garlic, and onion-family vegetables. Sativoside R2 C56H92O27 1197.3135 1196.582597738 2-({2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 2-({2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 126643-24-1 CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C56H92O27/c1-21-7-12-56(73-19-21)22(2)34-29(83-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)74-50-43(70)40(67)45(33(18-60)78-50)79-53-48(47(38(65)32(17-59)77-53)81-49-41(68)35(62)28(61)20-72-49)82-52-44(71)46(37(64)31(16-58)76-52)80-51-42(69)39(66)36(63)30(15-57)75-51/h21-53,57-71H,5-20H2,1-4H3 QERHBVOJJKVACB-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 Hydrocarbon derivatives Ketals O-glycosyl compounds Oligosaccharides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Spirostanes and derivatives Tetrahydrofurans Triterpenoids Acetal Alcohol Aliphatic heteropolycyclic compound Glycosyl compound Hydrocarbon derivative 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 -0.58 ALOGPS logs -2.53 ALOGPS solubility 3.57e+00 g/l ALOGPS melting_point Mp 265-270° dec. logp -2.9 ChemAxon pka_strongest_acidic 11.68 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 2-({2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 1197.3135 ChemAxon mono_mass 1196.582597738 ChemAxon smiles CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C2O)OC11CCC(C)CO1 ChemAxon formula C56H92O27 ChemAxon inchi InChI=1S/C56H92O27/c1-21-7-12-56(73-19-21)22(2)34-29(83-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)74-50-43(70)40(67)45(33(18-60)78-50)79-53-48(47(38(65)32(17-59)77-53)81-49-41(68)35(62)28(61)20-72-49)82-52-44(71)46(37(64)31(16-58)76-52)80-51-42(69)39(66)36(63)30(15-57)75-51/h21-53,57-71H,5-20H2,1-4H3 ChemAxon inchikey QERHBVOJJKVACB-UHFFFAOYSA-N ChemAxon polar_surface_area 414.21 ChemAxon refractivity 275.52 ChemAxon polarizability 126.7 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 27 ChemAxon donor_count 15 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 8861 Specdb::MsMs 8862 Specdb::MsMs 8863 Specdb::MsMs 15533 Specdb::MsMs 15534 Specdb::MsMs 15535 Specdb::MsMs 2365225 Specdb::MsMs 2365226 Specdb::MsMs 2365227 Specdb::MsMs 2596552 Specdb::MsMs 2596553 Specdb::MsMs 2596554 Specdb::NmrOneD 36302 Specdb::NmrOneD 36303 Specdb::NmrOneD 36304 Specdb::NmrOneD 36305 Specdb::NmrOneD 36306 Specdb::NmrOneD 36307 Specdb::NmrOneD 36308 Specdb::NmrOneD 36309 Specdb::NmrOneD 36310 Specdb::NmrOneD 36311 Specdb::NmrOneD 36312 Specdb::NmrOneD 36313 Specdb::NmrOneD 36314 Specdb::NmrOneD 36315 Specdb::NmrOneD 36316 Specdb::NmrOneD 36317 Specdb::NmrOneD 36318 Specdb::NmrOneD 36319 Specdb::NmrOneD 36320 Specdb::NmrOneD 36321 HMDB39829 #<Reference:0x000055ce329230a0> Garden onion Type 1 specific Allium cepa 4679 Garden onion (var.) Type 1 specific Allium cepa var. cepa 4679 Garlic Type 1 specific Allium sativum 4682 Green onion Type 1 Onion-family vegetables Unknown generic Red onion Type 1 Soft-necked garlic Type 1 specific Allium sativum L. var. sativum 4682 30.0 30.0 30.0 mg/100 g Welsh onion Type 1 specific Allium fistulosum 35875