1.0 2010-04-08 22:10:33 UTC 2019-11-26 03:08:02 UTC FDB013142 N-[(4E,8Z)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]hexadecanamide 1-glucoside Constituent of Lycium chinense (Chinese boxthorn). N-[(4E,8Z)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]hexadecanamide 1-glucoside is found in tea, coffee and coffee products, and herbs and spices. N-[(4E,8Z)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]hexadecanamide 1-glucoside N-Hexadecanoyl-(2S,3R,4E,8Z)-2-amino-4,8-octadecadiene-1,3-diol 1-glucoside C40H75NO8 698.0254 697.549268381 N-[(4E,8E)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]hexadecanamide N-[(4E,8E)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]hexadecanamide 127842-89-1 CCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CCCCCCCCC InChI=1S/C40H75NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,27,29,33-35,37-40,42-43,45-47H,3-18,20,22-26,28,30-32H2,1-2H3,(H,41,44)/b21-19+,29-27+ VCLOTRNDBUPTQD-ZNPGVSGMSA-N belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Triterpene saponins Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Aliphatic heteropolycyclic compounds 12-hydroxysteroids 3-hydroxysteroids Acetals Carbonyl compounds Carboxylic acid esters Cyclic alcohols and derivatives Dialkyl ethers Disaccharides Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Secondary alcohols Tertiary alcohols Tetrahydrofurans Triterpenoids 12-hydroxysteroid 3-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Dialkyl ether Disaccharide Ether Glycosyl compound Hydrocarbon derivative Hydroxysteroid Monocarboxylic acid or derivatives O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Secondary alcohol Steroid Tertiary alcohol Tetrahydrofuran Triterpene saponin Triterpenoid logp 7.70 ALOGPS logs -5.68 ALOGPS solubility 1.47e-03 g/l ALOGPS logp 8.73 ChemAxon pka_strongest_acidic 12.18 ChemAxon pka_strongest_basic 0.019 ChemAxon iupac N-[(4E,8E)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]hexadecanamide ChemAxon average_mass 698.0254 ChemAxon mono_mass 697.549268381 ChemAxon smiles CCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CCCCCCCCC ChemAxon formula C40H75NO8 ChemAxon inchi InChI=1S/C40H75NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,27,29,33-35,37-40,42-43,45-47H,3-18,20,22-26,28,30-32H2,1-2H3,(H,41,44)/b21-19+,29-27+ ChemAxon inchikey VCLOTRNDBUPTQD-ZNPGVSGMSA-N ChemAxon polar_surface_area 148.71 ChemAxon refractivity 199.31 ChemAxon polarizability 88.05 ChemAxon rotatable_bond_count 32 ChemAxon acceptor_count 8 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 746843 Specdb::CMs 746844 Specdb::CMs 746845 Specdb::CMs 746846 Specdb::CMs 746847 Specdb::CMs 746848 Specdb::CMs 746849 Specdb::CMs 746850 Specdb::CMs 746851 Specdb::CMs 746852 Specdb::CMs 746853 Specdb::CMs 746854 Specdb::CMs 746855 Specdb::CMs 746856 Specdb::CMs 746857 Specdb::CMs 746858 Specdb::CMs 746859 Specdb::CMs 746860 Specdb::CMs 746861 Specdb::CMs 746862 Specdb::CMs 746863 Specdb::CMs 746864 Specdb::CMs 746865 Specdb::CMs 746866 Specdb::CMs 746867 Specdb::MsMs 105330 Specdb::MsMs 105331 Specdb::MsMs 105332 Specdb::MsMs 171801 Specdb::MsMs 171802 Specdb::MsMs 171803 Specdb::MsMs 3038759 Specdb::MsMs 3038760 Specdb::MsMs 3038761 Specdb::MsMs 3101702 Specdb::MsMs 3101703 Specdb::MsMs 3101704 HMDB34623 #<Reference:0x000055ce315ed9b8> Arabica coffee Type 1 specific Coffea arabica 13443 Black tea Type 1 Coffee and coffee products Unknown generic Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Robusta coffee Type 1 specific Coffea canephora 49390 Tea Type 1 specific Camellia sinensis 4442