1.0 2010-04-08 22:04:54 UTC 2020-02-24 19:10:21 UTC FDB001264 Simonin IV Constit of Ipomoea batatas (sweet potato). Simonin IV is found in sweet potato, root vegetables, and potato. Simonin IV C68H120O24 1321.666 1320.816954768 6-{[5-(decanoyloxy)-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)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl dodecanoate 6-{[5-(decanoyloxy)-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)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl dodecanoate 151310-53-1 CCCCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(O)C(O)C(C)OC5OC(CCCCC)CCCCCCCCCC(=O)OC4C3O)C(OC(=O)CCCCCCCCC)C2OC2OC(C)C(O)C(O)C2O)C(O)C1O InChI=1S/C68H120O24/c1-9-12-15-17-19-20-24-28-32-37-46(69)86-57-42(6)82-65(55(78)53(57)76)90-59-44(8)84-68(63(88-48(71)39-34-27-22-18-16-13-10-2)62(59)92-64-54(77)51(74)49(72)40(4)80-64)89-58-43(7)83-67-61(56(58)79)87-47(70)38-33-29-25-21-23-26-31-36-45(35-30-14-11-3)85-66-60(91-67)52(75)50(73)41(5)81-66/h40-45,49-68,72-79H,9-39H2,1-8H3 PIPJWVLVHFNOQG-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 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 Secondary alcohol Tricarboxylic acid or derivatives logp 5.01 ALOGPS logs -4.57 ALOGPS solubility 3.53e-02 g/l ALOGPS melting_point Mp 123-125° logp 11.31 ChemAxon pka_strongest_acidic 11.85 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 6-{[5-(decanoyloxy)-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)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl dodecanoate ChemAxon average_mass 1321.666 ChemAxon mono_mass 1320.816954768 ChemAxon smiles CCCCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(O)C(O)C(C)OC5OC(CCCCC)CCCCCCCCCC(=O)OC4C3O)C(OC(=O)CCCCCCCCC)C2OC2OC(C)C(O)C(O)C2O)C(O)C1O ChemAxon formula C68H120O24 ChemAxon inchi InChI=1S/C68H120O24/c1-9-12-15-17-19-20-24-28-32-37-46(69)86-57-42(6)82-65(55(78)53(57)76)90-59-44(8)84-68(63(88-48(71)39-34-27-22-18-16-13-10-2)62(59)92-64-54(77)51(74)49(72)40(4)80-64)89-58-43(7)83-67-61(56(58)79)87-47(70)38-33-29-25-21-23-26-31-36-45(35-30-14-11-3)85-66-60(91-67)52(75)50(73)41(5)81-66/h40-45,49-68,72-79H,9-39H2,1-8H3 ChemAxon inchikey PIPJWVLVHFNOQG-UHFFFAOYSA-N ChemAxon polar_surface_area 333.04 ChemAxon refractivity 330.78 ChemAxon polarizability 148.58 ChemAxon rotatable_bond_count 32 ChemAxon acceptor_count 21 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 7982 Specdb::MsMs 7983 Specdb::MsMs 7984 Specdb::MsMs 14654 Specdb::MsMs 14655 Specdb::MsMs 14656 Specdb::MsMs 2825056 Specdb::MsMs 2825057 Specdb::MsMs 2825058 Specdb::MsMs 2854483 Specdb::MsMs 2854484 Specdb::MsMs 2854485 HMDB29977 Potato Type 1 specific Solanum tuberosum 4113 Root vegetables Unknown generic Sweet potato Type 1 specific Ipomoea batatas 4120