1.0 2010-04-08 22:14:23 UTC 2019-11-26 03:17:32 UTC FDB019483 Sativoside R1 Constituent of Allium sativum (garlic). Sativoside R1 is found in garlic, soft-necked garlic, and onion-family vegetables. Sativoside R1 C62H104O33 1377.4694 1376.645985854 2-{[2-({4,5-dihydroxy-2-[(5-hydroxy-6-{[6-hydroxy-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]icosan-16-yl]oxy}-2-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 2-{[2-({4,5-dihydroxy-2-[(5-hydroxy-6-{[6-hydroxy-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]icosan-16-yl]oxy}-2-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 126594-43-2 CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(OC2OCC(O)C(O)C2O)C1O)COC1OC(CO)C(O)C(O)C1O InChI=1S/C62H104O33/c1-22(20-83-54-46(78)42(74)38(70)31(15-63)86-54)7-12-62(82)23(2)36-30(95-62)14-28-26-6-5-24-13-25(8-10-60(24,3)27(26)9-11-61(28,36)4)85-57-49(81)52(93-55-45(77)37(69)29(68)21-84-55)50(35(19-67)90-57)91-59-53(44(76)40(72)33(17-65)89-59)94-58-48(80)51(41(73)34(18-66)88-58)92-56-47(79)43(75)39(71)32(16-64)87-56/h22-59,63-82H,5-21H2,1-4H3 ALCDRHDQCMYPMK-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 Alkyl glycosides Diterpene glycosides Diterpenoids Furostanes and derivatives Hemiacetals Hydrocarbon derivatives Hydroxysteroids O-glycosyl compounds Oligosaccharides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tetrahydrofurans 22-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Alkyl glycoside Diterpene glycoside Diterpenoid Fatty acyl Fatty acyl glycoside Furostane-skeleton Glycosyl compound Hemiacetal Hydrocarbon derivative Hydroxysteroid O-glycosyl compound Oligosaccharide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroidal saponin Terpene glycoside Tetrahydrofuran logp -1.48 ALOGPS logs -2.31 ALOGPS solubility 6.82e+00 g/l ALOGPS logp -5.8 ChemAxon pka_strongest_acidic 11.42 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 2-{[2-({4,5-dihydroxy-2-[(5-hydroxy-6-{[6-hydroxy-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]icosan-16-yl]oxy}-2-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 1377.4694 ChemAxon mono_mass 1376.645985854 ChemAxon smiles CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(OC2OCC(O)C(O)C2O)C1O)COC1OC(CO)C(O)C(O)C1O ChemAxon formula C62H104O33 ChemAxon inchi InChI=1S/C62H104O33/c1-22(20-83-54-46(78)42(74)38(70)31(15-63)86-54)7-12-62(82)23(2)36-30(95-62)14-28-26-6-5-24-13-25(8-10-60(24,3)27(26)9-11-61(28,36)4)85-57-49(81)52(93-55-45(77)37(69)29(68)21-84-55)50(35(19-67)90-57)91-59-53(44(76)40(72)33(17-65)89-59)94-58-48(80)51(41(73)34(18-66)88-58)92-56-47(79)43(75)39(71)32(16-64)87-56/h22-59,63-82H,5-21H2,1-4H3 ChemAxon inchikey ALCDRHDQCMYPMK-UHFFFAOYSA-N ChemAxon polar_surface_area 524.59 ChemAxon refractivity 311.44 ChemAxon polarizability 142.21 ChemAxon rotatable_bond_count 21 ChemAxon acceptor_count 33 ChemAxon donor_count 20 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 67401 Specdb::MsMs 67402 Specdb::MsMs 67403 Specdb::MsMs 125208 Specdb::MsMs 125209 Specdb::MsMs 125210 Specdb::MsMs 2378817 Specdb::MsMs 2378818 Specdb::MsMs 2378819 Specdb::MsMs 2556237 Specdb::MsMs 2556238 Specdb::MsMs 2556239 Specdb::NmrOneD 36322 Specdb::NmrOneD 36323 Specdb::NmrOneD 36324 Specdb::NmrOneD 36325 Specdb::NmrOneD 36326 Specdb::NmrOneD 36327 Specdb::NmrOneD 36328 Specdb::NmrOneD 36329 Specdb::NmrOneD 36330 Specdb::NmrOneD 36331 Specdb::NmrOneD 36332 Specdb::NmrOneD 36333 Specdb::NmrOneD 36334 Specdb::NmrOneD 36335 Specdb::NmrOneD 36336 Specdb::NmrOneD 36337 Specdb::NmrOneD 36338 Specdb::NmrOneD 36339 Specdb::NmrOneD 36340 Specdb::NmrOneD 36341 HMDB39830 #<Reference:0x000055ce3245db38> 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 50.0 50.0 50.0 mg/100 g Welsh onion Type 1 specific Allium fistulosum 35875