1.0 2010-04-08 22:06:41 UTC 2019-11-26 03:00:34 UTC FDB005451 Sitosterol 3-O-(6'-O-oleyl-beta-D-glucoside) Sitosterol 3-o-(6'-o-oleyl-beta-d-glucoside) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Sitosterol 3-o-(6'-o-oleyl-beta-d-glucoside) can be found in fig, which makes sitosterol 3-o-(6'-o-oleyl-beta-d-glucoside) a potential biomarker for the consumption of this food product. 6-O-ACYL-BETA-D-OLEYL-BETA-SITOSTEROL C53H92O7 841.2934 840.684305298 [(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 (9Z)-octadec-9-enoate [(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 (9Z)-octadec-9-enoate 617-45-8 CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4C5CC[C@H]([C@H](C)CC[C@@H](CC)C(C)C)[C@@]5(C)CCC34)C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C53H92O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h16-17,27,37-39,41-46,48-51,55-57H,8-15,18-26,28-36H2,1-7H3/b17-16-/t38-,39-,41+,42+,43-,44?,45?,46-,48-,49+,50-,51-,52+,53-/m1/s1 MEEONOMPSMYAQO-VIZOWGGHSA-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 9.53 ALOGPS logs -7.18 ALOGPS solubility 5.59e-05 g/l ALOGPS logp 13.52 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 (9Z)-octadec-9-enoate ChemAxon average_mass 841.2934 ChemAxon mono_mass 840.684305298 ChemAxon smiles CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4C5CC[C@H]([C@H](C)CC[C@@H](CC)C(C)C)[C@@]5(C)CCC34)C2)[C@H](O)[C@@H](O)[C@@H]1O ChemAxon formula C53H92O7 ChemAxon inchi InChI=1S/C53H92O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h16-17,27,37-39,41-46,48-51,55-57H,8-15,18-26,28-36H2,1-7H3/b17-16-/t38-,39-,41+,42+,43-,44?,45?,46-,48-,49+,50-,51-,52+,53-/m1/s1 ChemAxon inchikey MEEONOMPSMYAQO-VIZOWGGHSA-N ChemAxon polar_surface_area 105.45 ChemAxon refractivity 246.09 ChemAxon polarizability 106.51 ChemAxon rotatable_bond_count 26 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 58608 Specdb::MsMs 58609 Specdb::MsMs 58610 Specdb::MsMs 114570 Specdb::MsMs 114571 Specdb::MsMs 114572 Specdb::MsMs 3601784 Specdb::MsMs 3601785 Specdb::MsMs 3601786 Specdb::MsMs 3601787 Specdb::MsMs 3601788 Specdb::MsMs 3601789 Fig Type 1 specific Ficus carica 3494