1.0 2010-04-08 22:04:54 UTC 2020-02-24 19:10:21 UTC FDB001261 Simonin V Constituent of Ipomoea batatas (sweet potato). Simonin V is found in root vegetables and potato. Simonin V C66H116O24 1293.6128 1292.78565464 4,5-dihydroxy-2-methyl-6-{[2-methyl-5-(octanoyloxy)-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}oxan-3-yl dodecanoate 4,5-dihydroxy-2-methyl-6-{[2-methyl-5-(octanoyloxy)-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}oxan-3-yl dodecanoate 151310-54-2 CCCCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(O)C(O)C(C)OC5OC(CCCCC)CCCCCCCCCC(=O)OC4C3O)C(OC(=O)CCCCCCC)C2OC2OC(C)C(O)C(O)C2O)C(O)C1O InChI=1S/C66H116O24/c1-9-12-15-17-18-19-22-26-31-35-44(67)84-55-40(6)80-63(53(76)51(55)74)88-57-42(8)82-66(61(86-46(69)37-30-24-16-13-10-2)60(57)90-62-52(75)49(72)47(70)38(4)78-62)87-56-41(7)81-65-59(54(56)77)85-45(68)36-32-27-23-20-21-25-29-34-43(33-28-14-11-3)83-64-58(89-65)50(73)48(71)39(5)79-64/h38-43,47-66,70-77H,9-37H2,1-8H3 NQDAYVPCMIYPCA-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 4.74 ALOGPS logs -4.38 ALOGPS solubility 5.36e-02 g/l ALOGPS melting_point Mp 115-116° logp 10.42 ChemAxon pka_strongest_acidic 11.85 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 4,5-dihydroxy-2-methyl-6-{[2-methyl-5-(octanoyloxy)-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}oxan-3-yl dodecanoate ChemAxon average_mass 1293.6128 ChemAxon mono_mass 1292.78565464 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)CCCCCCC)C2OC2OC(C)C(O)C(O)C2O)C(O)C1O ChemAxon formula C66H116O24 ChemAxon inchi InChI=1S/C66H116O24/c1-9-12-15-17-18-19-22-26-31-35-44(67)84-55-40(6)80-63(53(76)51(55)74)88-57-42(8)82-66(61(86-46(69)37-30-24-16-13-10-2)60(57)90-62-52(75)49(72)47(70)38(4)78-62)87-56-41(7)81-65-59(54(56)77)85-45(68)36-32-27-23-20-21-25-29-34-43(33-28-14-11-3)83-64-58(89-65)50(73)48(71)39(5)79-64/h38-43,47-66,70-77H,9-37H2,1-8H3 ChemAxon inchikey NQDAYVPCMIYPCA-UHFFFAOYSA-N ChemAxon polar_surface_area 333.04 ChemAxon refractivity 321.58 ChemAxon polarizability 144.4 ChemAxon rotatable_bond_count 30 ChemAxon acceptor_count 21 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 65664 Specdb::MsMs 65665 Specdb::MsMs 65666 Specdb::MsMs 346774 Specdb::MsMs 346775 Specdb::MsMs 346776 Specdb::MsMs 2416966 Specdb::MsMs 2416967 Specdb::MsMs 2416968 Specdb::MsMs 2549191 Specdb::MsMs 2549192 Specdb::MsMs 2549193 HMDB29974 Potato Type 1 specific Solanum tuberosum 4113 Root vegetables Unknown generic