1.0 2010-04-08 22:10:34 UTC 2019-11-26 03:08:04 UTC FDB013165 Phytolaccoside A Isolated from Phytolacca americana (pokeberry). Phytolaccoside A is found in fruits and green vegetables. Phytolaccoside A C36H56O10 648.8238 648.387348012 9-(hydroxymethyl)-2-(methoxycarbonyl)-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-4a-carboxylic acid 9-(hydroxymethyl)-2-(methoxycarbonyl)-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-4a-carboxylic acid 65608-00-6 COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O InChI=1S/C36H56O10/c1-31(30(43)44-6)13-15-36(29(41)42)16-14-34(4)20(21(36)17-31)7-8-24-32(2)11-10-25(46-28-27(40)26(39)22(38)18-45-28)33(3,19-37)23(32)9-12-35(24,34)5/h7,21-28,37-40H,8-19H2,1-6H3,(H,41,42) NSIBODJHRJTEFG-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 Acetals Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Methyl esters Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Steroids and steroid derivatives Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Glycosyl compound Hydrocarbon derivative Methyl ester Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroid Triterpenoid logp 3.52 ALOGPS logs -4.72 ALOGPS solubility 1.24e-02 g/l ALOGPS melting_point Mp 273-274° logp 3.51 ChemAxon pka_strongest_acidic 4.52 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 9-(hydroxymethyl)-2-(methoxycarbonyl)-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-4a-carboxylic acid ChemAxon average_mass 648.8238 ChemAxon mono_mass 648.387348012 ChemAxon smiles COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O ChemAxon formula C36H56O10 ChemAxon inchi InChI=1S/C36H56O10/c1-31(30(43)44-6)13-15-36(29(41)42)16-14-34(4)20(21(36)17-31)7-8-24-32(2)11-10-25(46-28-27(40)26(39)22(38)18-45-28)33(3,19-37)23(32)9-12-35(24,34)5/h7,21-28,37-40H,8-19H2,1-6H3,(H,41,42) ChemAxon inchikey NSIBODJHRJTEFG-UHFFFAOYSA-N ChemAxon polar_surface_area 162.98 ChemAxon refractivity 168.34 ChemAxon polarizability 72.79 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 9629 Specdb::MsMs 9630 Specdb::MsMs 9631 Specdb::MsMs 16301 Specdb::MsMs 16302 Specdb::MsMs 16303 Specdb::MsMs 2340309 Specdb::MsMs 2340310 Specdb::MsMs 2340311 Specdb::MsMs 2625257 Specdb::MsMs 2625258 Specdb::MsMs 2625259 Specdb::CMs 640143 Specdb::CMs 640144 Specdb::CMs 640145 Specdb::CMs 640146 Specdb::CMs 640147 Specdb::CMs 640148 Specdb::CMs 640149 Specdb::CMs 640150 Specdb::CMs 640151 Specdb::CMs 640152 Specdb::CMs 640153 Specdb::CMs 640154 Specdb::CMs 640155 Specdb::CMs 640156 Specdb::CMs 640157 Specdb::CMs 640158 Specdb::CMs 640159 Specdb::CMs 640160 Specdb::CMs 640161 Specdb::CMs 640162 Specdb::CMs 640163 Specdb::CMs 640164 Specdb::CMs 640165 Specdb::CMs 640166 Specdb::CMs 640167 HMDB34642 #<Reference:0x000055ce31e538a0> Fruits Unknown generic Green vegetables Unknown generic