1.0 2010-04-08 22:05:07 UTC 2019-11-26 02:56:41 UTC FDB001824 Operculin VII Operculin vii is a member of the class of compounds known as oligosaccharides. Oligosaccharides are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Operculin vii is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Operculin vii can be found in sweet potato, which makes operculin vii a potential biomarker for the consumption of this food product. C68H120O25 1337.6654 1336.81186939 5-{[5-(decanoyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyl-2-({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-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl dodecanoate 5-{[5-(decanoyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyl-2-({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-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl dodecanoate 133019-98-4 CCCCCCCCCCCC(=O)OC1C(OC2C(C)OC3OC4C(O)C(O)C(C)OC4OC(CCCCC)CCCCCCCCCC(=O)OC3C2O)OC(C)C(OC2OC(C)C(OC(=O)CCCCCCCCC)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C68H120O25/c1-8-11-14-16-18-19-23-27-33-38-48(72)89-63-62(93-65-54(78)51(75)50(74)45(39-69)86-65)59(91-64-55(79)53(77)57(41(5)82-64)87-46(70)36-31-26-21-17-15-12-9-2)43(7)84-68(63)90-58-42(6)83-67-61(56(58)80)88-47(71)37-32-28-24-20-22-25-30-35-44(34-29-13-10-3)85-66-60(92-67)52(76)49(73)40(4)81-66/h40-45,49-69,73-80H,8-39H2,1-7H3 SNOPFOASRYQPCY-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 4.52 ALOGPS logs -4.35 ALOGPS solubility 5.94e-02 g/l ALOGPS logp 10.26 ChemAxon pka_strongest_acidic 11.84 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 5-{[5-(decanoyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyl-2-({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-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl dodecanoate ChemAxon average_mass 1337.6654 ChemAxon mono_mass 1336.81186939 ChemAxon smiles CCCCCCCCCCCC(=O)OC1C(OC2C(C)OC3OC4C(O)C(O)C(C)OC4OC(CCCCC)CCCCCCCCCC(=O)OC3C2O)OC(C)C(OC2OC(C)C(OC(=O)CCCCCCCCC)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O ChemAxon formula C68H120O25 ChemAxon inchi InChI=1S/C68H120O25/c1-8-11-14-16-18-19-23-27-33-38-48(72)89-63-62(93-65-54(78)51(75)50(74)45(39-69)86-65)59(91-64-55(79)53(77)57(41(5)82-64)87-46(70)36-31-26-21-17-15-12-9-2)43(7)84-68(63)90-58-42(6)83-67-61(56(58)80)88-47(71)37-32-28-24-20-22-25-30-35-44(34-29-13-10-3)85-66-60(92-67)52(76)49(73)40(4)81-66/h40-45,49-69,73-80H,8-39H2,1-7H3 ChemAxon inchikey SNOPFOASRYQPCY-UHFFFAOYSA-N ChemAxon polar_surface_area 353.27 ChemAxon refractivity 332.33 ChemAxon polarizability 150.61 ChemAxon rotatable_bond_count 33 ChemAxon acceptor_count 22 ChemAxon donor_count 9 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 92139 Specdb::MsMs 92140 Specdb::MsMs 92141 Specdb::MsMs 3598645 Specdb::MsMs 3598646 Specdb::MsMs 3598647 Specdb::MsMs 3599690 Specdb::MsMs 3599691 Specdb::MsMs 3599692 211216 Sweet potato Type 1 specific Ipomoea batatas 4120