1.0 2010-04-08 22:14:07 UTC 2019-11-26 03:17:04 UTC FDB019084 Acetylsoyasaponin A5 Constituent of soybean (Glycine max). Acetylsoyasaponin A5 is found in soy bean and pulses. Acetylsoyasaponin A5 C58H90O26 1203.3196 1202.572033052 6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid 6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid 117230-34-9 CC(=O)OC1COC(OC2C(O)COC(OC3C(O)C(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C(O)C(O)C8OC8OC(CO)C(O)C(O)C8O)C(O)=O)C(C)(CO)C7CCC6(C)C5(C)CCC34C)C2O)C(OC(C)=O)C1OC(C)=O InChI=1S/C58H90O26/c1-24(61)76-31-22-75-51(45(78-26(3)63)42(31)77-25(2)62)81-41-29(64)21-74-49(40(41)70)84-47-46(71)53(4,5)19-28-27-11-12-33-55(7)15-14-34(56(8,23-60)32(55)13-16-58(33,10)57(27,9)18-17-54(28,47)6)80-52-44(38(68)37(67)43(82-52)48(72)73)83-50-39(69)36(66)35(65)30(20-59)79-50/h11,28-47,49-52,59-60,64-71H,12-23H2,1-10H3,(H,72,73) ONYGLIKHHLDSEF-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 Delta-5-steroids Disaccharides Diterpene glycosides Diterpenoids Fatty acyl glycosides of mono- and disaccharides Furostanes and derivatives Hemiacetals Hydrocarbon derivatives Hydroxysteroids O-glycosyl compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tetrahydrofurans 22-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Alkyl glycoside Delta-5-steroid Disaccharide Diterpene glycoside Diterpenoid Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Furostane-skeleton Glycosyl compound Hemiacetal Hydrocarbon derivative Hydroxysteroid O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroidal saponin Terpene glycoside Tetrahydrofuran logp 1.59 ALOGPS logs -3.81 ALOGPS solubility 1.88e-01 g/l ALOGPS melting_point Mp 260-264° logp -0.21 ChemAxon pka_strongest_acidic 3.36 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid ChemAxon average_mass 1203.3196 ChemAxon mono_mass 1202.572033052 ChemAxon smiles CC(=O)OC1COC(OC2C(O)COC(OC3C(O)C(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C(O)C(O)C8OC8OC(CO)C(O)C(O)C8O)C(O)=O)C(C)(CO)C7CCC6(C)C5(C)CCC34C)C2O)C(OC(C)=O)C1OC(C)=O ChemAxon formula C58H90O26 ChemAxon inchi InChI=1S/C58H90O26/c1-24(61)76-31-22-75-51(45(78-26(3)63)42(31)77-25(2)62)81-41-29(64)21-74-49(40(41)70)84-47-46(71)53(4,5)19-28-27-11-12-33-55(7)15-14-34(56(8,23-60)32(55)13-16-58(33,10)57(27,9)18-17-54(28,47)6)80-52-44(38(68)37(67)43(82-52)48(72)73)83-50-39(69)36(66)35(65)30(20-59)79-50/h11,28-47,49-52,59-60,64-71H,12-23H2,1-10H3,(H,72,73) ChemAxon inchikey ONYGLIKHHLDSEF-UHFFFAOYSA-N ChemAxon polar_surface_area 392.34 ChemAxon refractivity 281.46 ChemAxon polarizability 125.41 ChemAxon rotatable_bond_count 17 ChemAxon acceptor_count 23 ChemAxon donor_count 11 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 12272 Specdb::MsMs 12273 Specdb::MsMs 12274 Specdb::MsMs 18944 Specdb::MsMs 18945 Specdb::MsMs 18946 Specdb::MsMs 2754490 Specdb::MsMs 2754491 Specdb::MsMs 2754492 Specdb::MsMs 2951808 Specdb::MsMs 2951809 Specdb::MsMs 2951810 Specdb::NmrOneD 33282 Specdb::NmrOneD 33283 Specdb::NmrOneD 33284 Specdb::NmrOneD 33285 Specdb::NmrOneD 33286 Specdb::NmrOneD 33287 Specdb::NmrOneD 33288 Specdb::NmrOneD 33289 Specdb::NmrOneD 33290 Specdb::NmrOneD 33291 Specdb::NmrOneD 33292 Specdb::NmrOneD 33293 Specdb::NmrOneD 33294 Specdb::NmrOneD 33295 Specdb::NmrOneD 33296 Specdb::NmrOneD 33297 Specdb::NmrOneD 33298 Specdb::NmrOneD 33299 Specdb::NmrOneD 33300 Specdb::NmrOneD 33301 HMDB39480 #<Reference:0x000055ce31753398> Pulses Unknown generic Soy bean Type 1 specific Glycine max 3847