1.0 2010-04-08 22:04:54 UTC 2025-11-18 22:29:28 UTC FDB001262 Simonin II Constituent of Ipomoea batatas (sweet potato). Simonin II is found in root vegetables and potato. Simonin II C63H110O25 1267.5325 1266.73361907 4,5-dihydroxy-2-methyl-6-({2-methyl-5-[(2-methylbutanoyl)oxy]-6-{[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)oxan-3-yl dodecanoate 4,5-dihydroxy-2-methyl-6-({2-methyl-5-[(2-methylbutanoyl)oxy]-6-{[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)oxan-3-yl dodecanoate 151310-51-9 CCCCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(O)C(O)C(CO)OC5OC(CCCCC)CCCCCCCCCC(=O)OC4C3O)C(OC(=O)C(C)CC)C2OC2OC(C)C(O)C(O)C2O)C(O)C1O InChI=1S/C63H110O25/c1-9-12-14-15-16-17-20-23-27-31-41(65)82-51-36(6)77-60(49(73)47(51)71)86-53-38(8)79-63(57(84-58(75)34(4)11-3)56(53)88-59-48(72)45(69)43(67)35(5)76-59)85-52-37(7)78-61-55(50(52)74)83-42(66)32-28-24-21-18-19-22-26-30-39(29-25-13-10-2)80-62-54(87-61)46(70)44(68)40(33-64)81-62/h34-40,43-57,59-64,67-74H,9-33H2,1-8H3 ZEVJZHRJNZKVGI-UHFFFAOYSA-N belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Oligosaccharides Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aliphatic heteropolycyclic compounds Acetals Alkyl glycosides Carbonyl compounds Carboxylic acid esters Fatty acid esters Hydrocarbon derivatives Lactones Macrolides and analogues O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tricarboxylic acids and derivatives Acetal Alcohol Aliphatic heteropolycyclic compound Alkyl glycoside Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Fatty acyl Fatty acyl glycoside Glycosyl compound Hydrocarbon derivative Lactone Macrolide O-glycosyl compound Oligosaccharide Organic oxide Organoheterocyclic compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Tricarboxylic acid or derivatives logp 3.62 ALOGPS logs -3.98 ALOGPS solubility 1.33e-01 g/l ALOGPS melting_point Mp 121-123.5° logp 8.14 ChemAxon pka_strongest_acidic 11.84 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 4,5-dihydroxy-2-methyl-6-({2-methyl-5-[(2-methylbutanoyl)oxy]-6-{[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)oxan-3-yl dodecanoate ChemAxon average_mass 1267.5325 ChemAxon mono_mass 1266.73361907 ChemAxon smiles CCCCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(O)C(O)C(CO)OC5OC(CCCCC)CCCCCCCCCC(=O)OC4C3O)C(OC(=O)C(C)CC)C2OC2OC(C)C(O)C(O)C2O)C(O)C1O ChemAxon formula C63H110O25 ChemAxon inchi InChI=1S/C63H110O25/c1-9-12-14-15-16-17-20-23-27-31-41(65)82-51-36(6)77-60(49(73)47(51)71)86-53-38(8)79-63(57(84-58(75)34(4)11-3)56(53)88-59-48(72)45(69)43(67)35(5)76-59)85-52-37(7)78-61-55(50(52)74)83-42(66)32-28-24-21-18-19-22-26-30-39(29-25-13-10-2)80-62-54(87-61)46(70)44(68)40(33-64)81-62/h34-40,43-57,59-64,67-74H,9-33H2,1-8H3 ChemAxon inchikey ZEVJZHRJNZKVGI-UHFFFAOYSA-N ChemAxon polar_surface_area 353.27 ChemAxon refractivity 309.29 ChemAxon polarizability 138.64 ChemAxon rotatable_bond_count 27 ChemAxon acceptor_count 22 ChemAxon donor_count 9 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 109740 Specdb::MsMs 109741 Specdb::MsMs 109742 Specdb::MsMs 372166 Specdb::MsMs 372167 Specdb::MsMs 372168 Specdb::MsMs 2668507 Specdb::MsMs 2668508 Specdb::MsMs 2668509 Specdb::MsMs 3013385 Specdb::MsMs 3013386 Specdb::MsMs 3013387 HMDB29975 Potato Type 1 specific Solanum tuberosum 4113 Root vegetables Unknown generic