1.0 2010-04-08 22:04:54 UTC 2020-02-24 19:10:21 UTC FDB001260 Simonin I Constituent of the roots of Ipomoea batatas (sweet potato). Simonin I is found in root vegetables and potato. Simonin I C69H112O21 1277.615 1276.769610646 6-{[5-(decanoyloxy)-4-hydroxy-2-methyl-6-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)oxan-3-yl]oxy}-4-hydroxy-2-methyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-3-yl decanoate 6-{[5-(decanoyloxy)-4-hydroxy-2-methyl-6-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)oxan-3-yl]oxy}-4-hydroxy-2-methyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-3-yl decanoate 151310-50-8 CCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(O)C(O)C(C)OC5OC(CCCCC)CCCCCCCCCC(=O)OC4C3O)C(OC(=O)CCCCCCCCC)C2O)C(OC(=O)\C=C\C2=CC=CC=C2)C1O InChI=1S/C69H112O21/c1-8-11-14-16-19-24-32-39-50(70)84-59-45(5)80-67(63(56(59)76)87-53(73)43-42-48-35-29-27-30-36-48)88-60-46(6)81-68(64(57(60)77)85-51(71)40-33-25-20-17-15-12-9-2)89-61-47(7)82-69-65(58(61)78)86-52(72)41-34-26-22-18-21-23-31-38-49(37-28-13-10-3)83-66-62(90-69)55(75)54(74)44(4)79-66/h27,29-30,35-36,42-47,49,54-69,74-78H,8-26,28,31-34,37-41H2,1-7H3/b43-42+ GILTWNXLGZGVNZ-HBSCQBRPSA-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 Aromatic heteropolycyclic compounds Acetals Alkyl glycosides Carbonyl compounds Cinnamic acid esters Enoate esters Fatty acid esters Hydrocarbon derivatives Lactones Macrolides and analogues O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Secondary alcohols Styrenes Tetracarboxylic acids and derivatives Acetal Alcohol Alkyl glycoside Alpha,beta-unsaturated carboxylic ester Aromatic heteropolycyclic compound Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cinnamic acid ester Cinnamic acid or derivatives Enoate ester Fatty acid ester Fatty acyl Fatty acyl glycoside Glycosyl compound Hydrocarbon derivative Lactone Macrolide Monocyclic benzene moiety O-glycosyl compound Oligosaccharide Organic oxide Organoheterocyclic compound Oxacycle Oxane Polyol Secondary alcohol Styrene Tetracarboxylic acid or derivatives logp 6.31 ALOGPS logs -5.67 ALOGPS solubility 2.73e-03 g/l ALOGPS melting_point Mp 114-116° logp 14.18 ChemAxon pka_strongest_acidic 12.28 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 6-{[5-(decanoyloxy)-4-hydroxy-2-methyl-6-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)oxan-3-yl]oxy}-4-hydroxy-2-methyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-3-yl decanoate ChemAxon average_mass 1277.615 ChemAxon mono_mass 1276.769610646 ChemAxon smiles CCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(O)C(O)C(C)OC5OC(CCCCC)CCCCCCCCCC(=O)OC4C3O)C(OC(=O)CCCCCCCCC)C2O)C(OC(=O)\C=C\C2=CC=CC=C2)C1O ChemAxon formula C69H112O21 ChemAxon inchi InChI=1S/C69H112O21/c1-8-11-14-16-19-24-32-39-50(70)84-59-45(5)80-67(63(56(59)76)87-53(73)43-42-48-35-29-27-30-36-48)88-60-46(6)81-68(64(57(60)77)85-51(71)40-33-25-20-17-15-12-9-2)89-61-47(7)82-69-65(58(61)78)86-52(72)41-34-26-22-18-21-23-31-38-49(37-28-13-10-3)83-66-62(90-69)55(75)54(74)44(4)79-66/h27,29-30,35-36,42-47,49,54-69,74-78H,8-26,28,31-34,37-41H2,1-7H3/b43-42+ ChemAxon inchikey GILTWNXLGZGVNZ-HBSCQBRPSA-N ChemAxon polar_surface_area 280.19 ChemAxon refractivity 330.28 ChemAxon polarizability 144.52 ChemAxon rotatable_bond_count 32 ChemAxon acceptor_count 17 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 53577 Specdb::MsMs 53578 Specdb::MsMs 53579 Specdb::MsMs 452641 Specdb::MsMs 452642 Specdb::MsMs 452643 Specdb::MsMs 2396775 Specdb::MsMs 2396776 Specdb::MsMs 2396777 Specdb::MsMs 2542388 Specdb::MsMs 2542389 Specdb::MsMs 2542390 HMDB29973 Potato Type 1 specific Solanum tuberosum 4113 Root vegetables Unknown generic