1.0 2010-04-08 22:11:24 UTC 2019-11-26 03:10:36 UTC FDB014678 Elaterinide Constituent of Citrullus lanatus. Elaterinide is found in watermelon and fruits. alpha-Elaterin 2-D-glucopyranoside Beta-glucoside de la curcurbitaine (e) Colocynthin Coloside a Cucurbitacin E 2-O-beta-D-glucopyranoside Cucurbitacin E-2-O-glucoside CUEG Elaterin, 2-beta-glucopyranoside Elaterinide Gratiotoxin C38H54O13 718.8276 718.356441814 (3E)-6-hydroxy-6-(13-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,7-dien-14-yl)-2-methyl-5-oxohept-3-en-2-yl acetate (3E)-6-hydroxy-6-(13-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,7-dien-14-yl)-2-methyl-5-oxohept-3-en-2-yl acetate 1398-78-3 CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(OC5OC(CO)C(O)C(O)C5O)C(=O)C4(C)C)C3(C)C(=O)CC12C InChI=1S/C38H54O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,12-14,20-21,23-24,27-30,32,39,41,44-46,48H,11,15-17H2,1-9H3/b13-12+ QKEJRKXVLGOJMB-OUKQBFOZSA-N belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. Cucurbitacin glycosides Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Aliphatic heteropolycyclic compounds 11-oxosteroids 16-hydroxysteroids 3-oxo delta-1-steroids Acetals Acryloyl compounds Acyloins Alpha-hydroxy ketones Carboxylic acid esters Cucurbitacins Cyclic alcohols and derivatives Cyclohexenones Delta-1-steroids Enones Hexoses Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Steroid esters Tertiary alcohols Triterpenoids 11-oxosteroid 16-hydroxysteroid 20-hydroxysteroid 21-oxosteroid 22-oxosteroid 3-oxo-delta-1-steroid 3-oxosteroid Acetal Acryloyl-group Acyloin Alcohol Aliphatic heteropolycyclic compound Alpha,beta-unsaturated ketone Alpha-hydroxy ketone Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cucurbitacin glycoside skeleton Cucurbitacin skeleton Cyclic alcohol Cyclic ketone Cyclohexenone Delta-1-steroid Enone Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Hydroxysteroid Ketone Monocarboxylic acid or derivatives Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxosteroid Polyol Primary alcohol Secondary alcohol Steroid ester Tertiary alcohol Triterpenoid logp 2.28 ALOGPS logs -4.19 ALOGPS solubility 4.61e-02 g/l ALOGPS melting_point Mp 148-150° logp 1.18 ChemAxon pka_strongest_acidic 12.13 ChemAxon pka_strongest_basic -2.9 ChemAxon iupac (3E)-6-hydroxy-6-(13-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,7-dien-14-yl)-2-methyl-5-oxohept-3-en-2-yl acetate ChemAxon average_mass 718.8276 ChemAxon mono_mass 718.356441814 ChemAxon smiles CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(OC5OC(CO)C(O)C(O)C5O)C(=O)C4(C)C)C3(C)C(=O)CC12C ChemAxon formula C38H54O13 ChemAxon inchi InChI=1S/C38H54O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,12-14,20-21,23-24,27-30,32,39,41,44-46,48H,11,15-17H2,1-9H3/b13-12+ ChemAxon inchikey QKEJRKXVLGOJMB-OUKQBFOZSA-N ChemAxon polar_surface_area 217.35 ChemAxon refractivity 185.03 ChemAxon polarizability 76.54 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 12 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 46467 Specdb::MsMs 46468 Specdb::MsMs 46469 Specdb::MsMs 116985 Specdb::MsMs 116986 Specdb::MsMs 116987 Specdb::MsMs 2303754 Specdb::MsMs 2303755 Specdb::MsMs 2303756 Specdb::MsMs 3065864 Specdb::MsMs 3065865 Specdb::MsMs 3065866 Specdb::CMs 760055 Specdb::CMs 760056 Specdb::CMs 760057 Specdb::CMs 760058 Specdb::CMs 760059 Specdb::CMs 760060 Specdb::CMs 760061 Specdb::CMs 760062 Specdb::CMs 760063 Specdb::CMs 760064 Specdb::CMs 760065 Specdb::CMs 760066 Specdb::CMs 760067 Specdb::CMs 760068 Specdb::CMs 760069 Specdb::CMs 760070 Specdb::CMs 760071 Specdb::CMs 760072 Specdb::CMs 760073 Specdb::CMs 760074 Specdb::CMs 760075 Specdb::CMs 760076 Specdb::CMs 760077 Specdb::CMs 760078 Specdb::CMs 760079 HMDB35893 #<Reference:0x000055ce315a9920> Fruits Unknown generic Watermelon Type 1 specific Citrullus lanatus 3654