1.0 2010-04-08 22:05:48 UTC 2019-11-26 02:59:12 UTC FDB003431 Ampeloside Bs1 Constituent of Allium ampeloprasum (great-head garlic). Ampeloside Bs1 is found in onion-family vegetables. Ampeloside Bs1 C45H74O20 935.0571 934.477344808 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]-15',19'-dioloxy}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-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15',19'-dioloxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 118524-12-2 CC1C2C(CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C45H74O20/c1-17-5-8-45(58-16-17)18(2)30-26(65-45)10-21-19-9-23(49)22-11-25(24(50)12-44(22,4)20(19)6-7-43(21,30)3)59-40-36(56)34(54)38(29(15-48)62-40)63-42-37(57)39(32(52)28(14-47)61-42)64-41-35(55)33(53)31(51)27(13-46)60-41/h17-42,46-57H,5-16H2,1-4H3 OBNCZXYHSIJOME-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 2-hydroxysteroid 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 -1.34 ALOGPS logs -2.68 ALOGPS solubility 1.95e+00 g/l ALOGPS logp -2.4 ChemAxon pka_strongest_acidic 11.77 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 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]-15',19'-dioloxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 935.0571 ChemAxon mono_mass 934.477344808 ChemAxon smiles CC1C2C(CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 ChemAxon formula C45H74O20 ChemAxon inchi InChI=1S/C45H74O20/c1-17-5-8-45(58-16-17)18(2)30-26(65-45)10-21-19-9-23(49)22-11-25(24(50)12-44(22,4)20(19)6-7-43(21,30)3)59-40-36(56)34(54)38(29(15-48)62-40)63-42-37(57)39(32(52)28(14-47)61-42)64-41-35(55)33(53)31(51)27(13-46)60-41/h17-42,46-57H,5-16H2,1-4H3 ChemAxon inchikey OBNCZXYHSIJOME-UHFFFAOYSA-N ChemAxon polar_surface_area 316.6 ChemAxon refractivity 219.61 ChemAxon polarizability 99.15 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 20 ChemAxon donor_count 12 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 53796 Specdb::MsMs 53797 Specdb::MsMs 53798 Specdb::MsMs 127596 Specdb::MsMs 127597 Specdb::MsMs 127598 Specdb::MsMs 2288727 Specdb::MsMs 2288728 Specdb::MsMs 2288729 Specdb::MsMs 2649642 Specdb::MsMs 2649643 Specdb::MsMs 2649644 Specdb::NmrOneD 111098 Specdb::NmrOneD 111099 Specdb::NmrOneD 111100 Specdb::NmrOneD 111101 Specdb::NmrOneD 111102 Specdb::NmrOneD 111103 Specdb::NmrOneD 111104 Specdb::NmrOneD 111105 Specdb::NmrOneD 111106 Specdb::NmrOneD 111107 Specdb::NmrOneD 111108 Specdb::NmrOneD 111109 Specdb::NmrOneD 111110 Specdb::NmrOneD 111111 Specdb::NmrOneD 111112 Specdb::NmrOneD 111113 Specdb::NmrOneD 111114 Specdb::NmrOneD 111115 Specdb::NmrOneD 111116 Specdb::NmrOneD 111117 HMDB31364 #<Reference:0x00007f093c02af48> 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