1.0 2010-04-08 22:10:33 UTC 2019-11-26 03:08:03 UTC FDB013158 Esculentoside E Isolated from Phytolacca americana (pokeberry). Esculentoside E is found in fruits and green vegetables. Esculentoside E Phytolaccoside G C35H54O11 650.7967 650.36661257 11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylic acid 11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid 65649-36-7 CC1(CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O)C(O)=O InChI=1S/C35H54O11/c1-30(28(41)42)10-12-35(29(43)44)13-11-33(4)18(19(35)14-30)6-7-23-31(2)15-20(37)26(46-27-25(40)24(39)21(38)16-45-27)32(3,17-36)22(31)8-9-34(23,33)5/h6,19-27,36-40H,7-17H2,1-5H3,(H,41,42)(H,43,44) UERRXLUEVHKNBY-UHFFFAOYSA-N belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Triterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Aliphatic heteropolycyclic compounds 12-hydroxysteroids Acetals Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Dicarboxylic acids and derivatives Hydrocarbon derivatives Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols 12-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Dicarboxylic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxysteroid Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroid Triterpenoid logp 1.60 ALOGPS logs -3.77 ALOGPS solubility 1.09e-01 g/l ALOGPS logp 2.29 ChemAxon pka_strongest_acidic 4.12 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylic acid ChemAxon average_mass 650.7967 ChemAxon mono_mass 650.36661257 ChemAxon smiles CC1(CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O)C(O)=O ChemAxon formula C35H54O11 ChemAxon inchi InChI=1S/C35H54O11/c1-30(28(41)42)10-12-35(29(43)44)13-11-33(4)18(19(35)14-30)6-7-23-31(2)15-20(37)26(46-27-25(40)24(39)21(38)16-45-27)32(3,17-36)22(31)8-9-34(23,33)5/h6,19-27,36-40H,7-17H2,1-5H3,(H,41,42)(H,43,44) ChemAxon inchikey UERRXLUEVHKNBY-UHFFFAOYSA-N ChemAxon polar_surface_area 194.21 ChemAxon refractivity 164.93 ChemAxon polarizability 70.69 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 11 ChemAxon donor_count 7 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 644140 Specdb::CMs 644141 Specdb::CMs 644142 Specdb::CMs 644143 Specdb::CMs 644144 Specdb::CMs 644145 Specdb::CMs 644146 Specdb::CMs 644147 Specdb::CMs 644148 Specdb::CMs 644149 Specdb::CMs 644150 Specdb::CMs 644151 Specdb::CMs 644152 Specdb::CMs 644153 Specdb::CMs 644154 Specdb::CMs 644155 Specdb::CMs 644156 Specdb::CMs 644157 Specdb::CMs 644158 Specdb::CMs 644159 Specdb::CMs 644160 Specdb::CMs 644161 Specdb::CMs 644162 Specdb::CMs 644163 Specdb::CMs 644164 Specdb::MsMs 91536 Specdb::MsMs 91537 Specdb::MsMs 91538 Specdb::MsMs 154941 Specdb::MsMs 154942 Specdb::MsMs 154943 Specdb::MsMs 2725292 Specdb::MsMs 2725293 Specdb::MsMs 2725294 Specdb::MsMs 2956161 Specdb::MsMs 2956162 Specdb::MsMs 2956163 HMDB34635 #<Reference:0x000055ce31d29240> Fruits Unknown generic Green vegetables Unknown generic