1.0 2010-04-08 22:14:18 UTC 2019-11-26 03:17:24 UTC FDB019350 Sativoside B1 Constituent of Allium sativum (garlic) bulbs. Sativoside B1 is found in garlic, soft-necked garlic, and onion-family vegetables. Sativoside B1 C63H106O35 1423.4947 1422.651465162 2-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-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)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 2-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-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)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 126594-42-1 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(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O InChI=1S/C63H106O35/c1-21(20-86-55-46(80)42(76)37(71)30(14-64)88-55)5-10-63(85)22(2)36-29(98-63)13-26-24-12-28(70)27-11-23(6-8-61(27,3)25(24)7-9-62(26,36)4)87-56-49(83)45(79)51(35(19-69)93-56)94-60-54(53(41(75)34(18-68)92-60)96-58-48(82)44(78)39(73)32(16-66)90-58)97-59-50(84)52(40(74)33(17-67)91-59)95-57-47(81)43(77)38(72)31(15-65)89-57/h21-60,64-85H,5-20H2,1-4H3 QYITWZRZMMUYMO-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 -1.84 ALOGPS logs -1.89 ALOGPS solubility 1.83e+01 g/l ALOGPS logp -7.8 ChemAxon pka_strongest_acidic 11.42 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 2-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-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)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 1423.4947 ChemAxon mono_mass 1422.651465162 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(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O ChemAxon formula C63H106O35 ChemAxon inchi InChI=1S/C63H106O35/c1-21(20-86-55-46(80)42(76)37(71)30(14-64)88-55)5-10-63(85)22(2)36-29(98-63)13-26-24-12-28(70)27-11-23(6-8-61(27,3)25(24)7-9-62(26,36)4)87-56-49(83)45(79)51(35(19-69)93-56)94-60-54(53(41(75)34(18-68)92-60)96-58-48(82)44(78)39(73)32(16-66)90-58)97-59-50(84)52(40(74)33(17-67)91-59)95-57-47(81)43(77)38(72)31(15-65)89-57/h21-60,64-85H,5-20H2,1-4H3 ChemAxon inchikey QYITWZRZMMUYMO-UHFFFAOYSA-N ChemAxon polar_surface_area 565.05 ChemAxon refractivity 319 ChemAxon polarizability 144.86 ChemAxon rotatable_bond_count 22 ChemAxon acceptor_count 35 ChemAxon donor_count 22 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 35442 Specdb::NmrOneD 35443 Specdb::NmrOneD 35444 Specdb::NmrOneD 35445 Specdb::NmrOneD 35446 Specdb::NmrOneD 35447 Specdb::NmrOneD 35448 Specdb::NmrOneD 35449 Specdb::NmrOneD 35450 Specdb::NmrOneD 35451 Specdb::NmrOneD 35452 Specdb::NmrOneD 35453 Specdb::NmrOneD 35454 Specdb::NmrOneD 35455 Specdb::NmrOneD 35456 Specdb::NmrOneD 35457 Specdb::NmrOneD 35458 Specdb::NmrOneD 35459 Specdb::NmrOneD 35460 Specdb::NmrOneD 35461 Specdb::MsMs 105000 Specdb::MsMs 105001 Specdb::MsMs 105002 Specdb::MsMs 171399 Specdb::MsMs 171400 Specdb::MsMs 171401 Specdb::MsMs 2690519 Specdb::MsMs 2690520 Specdb::MsMs 2690521 Specdb::MsMs 2988185 Specdb::MsMs 2988186 Specdb::MsMs 2988187 HMDB39714 #<Reference:0x000055ce316d70b8> 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 3.0 3.0 3.0 mg/100 g Welsh onion Type 1 specific Allium fistulosum 35875