1.0 2010-04-08 22:07:07 UTC 2019-11-26 03:01:07 UTC FDB006395 Cellopentaosylsitosterol Cellopentaosylsitosterol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Cellopentaosylsitosterol can be found in rice, which makes cellopentaosylsitosterol a potential biomarker for the consumption of this food product. C59H100O26 1225.423 1224.65028334 2-[(6-{[6-({6-[(6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 2-[(6-{[6-({6-[(6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol CCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O)C(C)C InChI=1S/C59H100O26/c1-7-26(24(2)3)9-8-25(4)30-12-13-31-29-11-10-27-18-28(14-16-58(27,5)32(29)15-17-59(30,31)6)76-53-45(72)40(67)49(34(20-61)78-53)83-55-47(74)42(69)51(36(22-63)80-55)85-57-48(75)43(70)52(37(23-64)81-57)84-56-46(73)41(68)50(35(21-62)79-56)82-54-44(71)39(66)38(65)33(19-60)77-54/h10,24-26,28-57,60-75H,7-9,11-23H2,1-6H3 ITUHLERTIFLQRH-UHFFFAOYSA-N belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Stigmastanes and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Stigmastanes and derivatives Aliphatic heteropolycyclic compounds Acetals C24-propyl sterols and derivatives Delta-5-steroids Hydrocarbon derivatives O-glycosyl compounds Oligosaccharides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Steroidal glycosides Triterpenoids Acetal Alcohol Aliphatic heteropolycyclic compound C24-propyl-sterol-skeleton Delta-5-steroid Glycosyl compound Hydrocarbon derivative O-glycosyl compound Oligosaccharide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroidal glycoside Stigmastane-skeleton Triterpenoid logp 0.76 ALOGPS logs -3.24 ALOGPS solubility 7.09e-01 g/l ALOGPS logp -1 ChemAxon pka_strongest_acidic 11.61 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 2-[(6-{[6-({6-[(6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 1225.423 ChemAxon mono_mass 1224.65028334 ChemAxon smiles CCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O)C(C)C ChemAxon formula C59H100O26 ChemAxon inchi InChI=1S/C59H100O26/c1-7-26(24(2)3)9-8-25(4)30-12-13-31-29-11-10-27-18-28(14-16-58(27,5)32(29)15-17-59(30,31)6)76-53-45(72)40(67)49(34(20-61)78-53)83-55-47(74)42(69)51(36(22-63)80-55)85-57-48(75)43(70)52(37(23-64)81-57)84-56-46(73)41(68)50(35(21-62)79-56)82-54-44(71)39(66)38(65)33(19-60)77-54/h10,24-26,28-57,60-75H,7-9,11-23H2,1-6H3 ChemAxon inchikey ITUHLERTIFLQRH-UHFFFAOYSA-N ChemAxon polar_surface_area 415.98 ChemAxon refractivity 291.83 ChemAxon polarizability 129.09 ChemAxon rotatable_bond_count 21 ChemAxon acceptor_count 26 ChemAxon donor_count 16 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 83496 Specdb::MsMs 83497 Specdb::MsMs 83498 Specdb::MsMs 145104 Specdb::MsMs 145105 Specdb::MsMs 145106 Specdb::MsMs 3602933 Specdb::MsMs 3602934 Specdb::MsMs 3602935 Specdb::MsMs 3602936 Specdb::MsMs 3602937 Specdb::MsMs 3602938 Rice Type 1 specific Oryza sativa 4530