1.0 2010-04-08 22:04:47 UTC 2025-11-18 22:27:04 UTC FDB000992 Protoisoeruboside B Constituent of fresh garlic bulbs (Allium sativum). Protoisoeruboside B is found in garlic, soft-necked garlic, and onion-family vegetables. Protoisoeruboside B C57H96O30 1261.3541 1260.598641732 2-({2-[(6-{[6,19-dihydroxy-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}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 2-({2-[(6-{[6,19-dihydroxy-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}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 186545-34-6 CC(CCC1(O)OC2CC3C4CC(O)C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O InChI=1S/C57H96O30/c1-20(19-77-50-43(72)39(68)35(64)29(14-58)79-50)5-10-57(76)21(2)34-28(87-57)13-25-23-12-27(63)26-11-22(6-8-55(26,3)24(23)7-9-56(25,34)4)78-51-46(75)42(71)47(33(18-62)83-51)84-54-49(86-53-45(74)41(70)37(66)31(16-60)81-53)48(38(67)32(17-61)82-54)85-52-44(73)40(69)36(65)30(15-59)80-52/h20-54,58-76H,5-19H2,1-4H3 WYWLHHWQKOHXHW-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 Acetals Alkyl glycosides Cyclic alcohols and derivatives Diterpene glycosides Diterpenoids Furostanes and derivatives Hemiacetals Hydrocarbon derivatives O-glycosyl compounds Oligosaccharides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tetrahydrofurans 22-hydroxysteroid 6-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Alkyl glycoside Cyclic alcohol 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 -1.68 ALOGPS logs -2.27 ALOGPS solubility 6.82e+00 g/l ALOGPS melting_point Mp 218-220° logp -6 ChemAxon pka_strongest_acidic 11.46 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 2-({2-[(6-{[6,19-dihydroxy-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}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 1261.3541 ChemAxon mono_mass 1260.598641732 ChemAxon smiles CC(CCC1(O)OC2CC3C4CC(O)C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O ChemAxon formula C57H96O30 ChemAxon inchi InChI=1S/C57H96O30/c1-20(19-77-50-43(72)39(68)35(64)29(14-58)79-50)5-10-57(76)21(2)34-28(87-57)13-25-23-12-27(63)26-11-22(6-8-55(26,3)24(23)7-9-56(25,34)4)78-51-46(75)42(71)47(33(18-62)83-51)84-54-49(86-53-45(74)41(70)37(66)31(16-60)81-53)48(38(67)32(17-61)82-54)85-52-44(73)40(69)36(65)30(15-59)80-52/h20-54,58-76H,5-19H2,1-4H3 ChemAxon inchikey WYWLHHWQKOHXHW-UHFFFAOYSA-N ChemAxon polar_surface_area 485.9 ChemAxon refractivity 286.58 ChemAxon polarizability 130.89 ChemAxon rotatable_bond_count 19 ChemAxon acceptor_count 30 ChemAxon donor_count 19 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 11762 Specdb::MsMs 11763 Specdb::MsMs 11764 Specdb::MsMs 18434 Specdb::MsMs 18435 Specdb::MsMs 18436 Specdb::MsMs 2358879 Specdb::MsMs 2358880 Specdb::MsMs 2358881 Specdb::MsMs 2603636 Specdb::MsMs 2603637 Specdb::MsMs 2603638 Specdb::NmrOneD 16262 Specdb::NmrOneD 16263 Specdb::NmrOneD 16264 Specdb::NmrOneD 16265 Specdb::NmrOneD 16266 Specdb::NmrOneD 16267 Specdb::NmrOneD 16268 Specdb::NmrOneD 16269 Specdb::NmrOneD 16270 Specdb::NmrOneD 16271 Specdb::NmrOneD 16272 Specdb::NmrOneD 16273 Specdb::NmrOneD 16274 Specdb::NmrOneD 16275 Specdb::NmrOneD 16276 Specdb::NmrOneD 16277 Specdb::NmrOneD 16278 Specdb::NmrOneD 16279 Specdb::NmrOneD 16280 Specdb::NmrOneD 16281 HMDB29785 #<Reference:0x000055ce324a6130> 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 Welsh onion Type 1 specific Allium fistulosum 35875