1.0 2010-04-08 22:06:41 UTC 2019-11-26 03:00:34 UTC FDB005452 Sitosterol 3-O-(6'-O-palmitoyl-beta-D-glucoside) Sitosterol 3-o-(6'-o-palmitoyl-beta-d-glucoside) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Sitosterol 3-o-(6'-o-palmitoyl-beta-d-glucoside) can be found in fig, which makes sitosterol 3-o-(6'-o-palmitoyl-beta-d-glucoside) a potential biomarker for the consumption of this food product. 6-O-ACYL-BETA-D-PALMITOYL-BETA-SITOSTEROL C51H90O7 815.2561 814.668655234 [(2R,3S,4S,5R,6R)-6-{[(2R,5S,10S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate [(2R,3S,4S,5R,6R)-6-{[(2R,5S,10S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate 617-45-8 CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CCC5[C@@H]4CC=C3C2)[C@H](C)CC[C@@H](CC)C(C)C)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C51H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h25,35-37,39-44,46-49,53-55H,8-24,26-34H2,1-7H3/t36-,37-,39+,40+,41-,42?,43?,44-,46-,47+,48-,49-,50+,51-/m1/s1 JCLYMCVRBRHEHI-OEBCYWCUSA-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 Carbonyl compounds Carboxylic acid esters Delta-5-steroids Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Saccharolipids Secondary alcohols Steroidal glycosides Triterpenoids Acetal Alcohol Aliphatic heteropolycyclic compound C24-propyl-sterol-skeleton Carbonyl group Carboxylic acid derivative Carboxylic acid ester Delta-5-steroid Glycosyl compound Hydrocarbon derivative Monocarboxylic acid or derivatives Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Saccharolipid Secondary alcohol Steroidal glycoside Stigmastane-skeleton Triterpenoid logp 9.46 ALOGPS logs -7.04 ALOGPS solubility 7.51e-05 g/l ALOGPS logp 12.99 ChemAxon pka_strongest_acidic 12.21 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac [(2R,3S,4S,5R,6R)-6-{[(2R,5S,10S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate ChemAxon average_mass 815.2561 ChemAxon mono_mass 814.668655234 ChemAxon smiles CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CCC5[C@@H]4CC=C3C2)[C@H](C)CC[C@@H](CC)C(C)C)[C@H](O)[C@@H](O)[C@@H]1O ChemAxon formula C51H90O7 ChemAxon inchi InChI=1S/C51H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h25,35-37,39-44,46-49,53-55H,8-24,26-34H2,1-7H3/t36-,37-,39+,40+,41-,42?,43?,44-,46-,47+,48-,49-,50+,51-/m1/s1 ChemAxon inchikey JCLYMCVRBRHEHI-OEBCYWCUSA-N ChemAxon polar_surface_area 105.45 ChemAxon refractivity 235.77 ChemAxon polarizability 103.96 ChemAxon rotatable_bond_count 25 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 63180 Specdb::MsMs 63181 Specdb::MsMs 63182 Specdb::MsMs 120096 Specdb::MsMs 120097 Specdb::MsMs 120098 Specdb::MsMs 3601790 Specdb::MsMs 3601791 Specdb::MsMs 3601792 Specdb::MsMs 3601793 Specdb::MsMs 3601794 Specdb::MsMs 3601795 Fig Type 1 specific Ficus carica 3494