1.0 2010-04-08 22:15:09 UTC 2019-11-26 03:19:13 UTC FDB020626 Phytolaccoside I Constituent of Phytolacca americana (pokeberry). Phytolaccoside I is found in fruits and green vegetables. Phytolaccoside I C47H74O19 943.0791 942.482430186 10-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-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 10-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid 65608-04-0 CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(CCC5(CCC43C)C(O)=O)C(O)=O)C2(C)CO)C(O)C(O)C1O InChI=1S/C47H74O19/c1-21-29(51)32(54)34(56)37(62-21)65-36-33(55)31(53)25(18-48)63-39(36)66-35-30(52)24(50)19-61-38(35)64-28-10-11-43(3)26(44(28,4)20-49)9-12-46(6)27(43)8-7-22-23-17-42(2,40(57)58)13-15-47(23,41(59)60)16-14-45(22,46)5/h7,21,23-39,48-56H,8-20H2,1-6H3,(H,57,58)(H,59,60) ZIGYVPCMVRRVNL-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 O-glycosyl compounds Oligosaccharides 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 Dicarboxylic acid or derivatives Glycosyl compound Hydrocarbon derivative O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroid Triterpenoid logp 0.95 ALOGPS logs -3.21 ALOGPS solubility 5.88e-01 g/l ALOGPS melting_point Mp 250-253° logp 0.87 ChemAxon pka_strongest_acidic 4.12 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 10-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-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 943.0791 ChemAxon mono_mass 942.482430186 ChemAxon smiles CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(CCC5(CCC43C)C(O)=O)C(O)=O)C2(C)CO)C(O)C(O)C1O ChemAxon formula C47H74O19 ChemAxon inchi InChI=1S/C47H74O19/c1-21-29(51)32(54)34(56)37(62-21)65-36-33(55)31(53)25(18-48)63-39(36)66-35-30(52)24(50)19-61-38(35)64-28-10-11-43(3)26(44(28,4)20-49)9-12-46(6)27(43)8-7-22-23-17-42(2,40(57)58)13-15-47(23,41(59)60)16-14-45(22,46)5/h7,21,23-39,48-56H,8-20H2,1-6H3,(H,57,58)(H,59,60) ChemAxon inchikey ZIGYVPCMVRRVNL-UHFFFAOYSA-N ChemAxon polar_surface_area 312.05 ChemAxon refractivity 226.85 ChemAxon polarizability 100.34 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 19 ChemAxon donor_count 11 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 313777 Specdb::MsMs 313778 Specdb::MsMs 313779 Specdb::MsMs 359347 Specdb::MsMs 359348 Specdb::MsMs 359349 Specdb::MsMs 2842476 Specdb::MsMs 2842477 Specdb::MsMs 2842478 Specdb::MsMs 2866803 Specdb::MsMs 2866804 Specdb::MsMs 2866805 HMDB40810 #<Reference:0x000055ce31f93580> Fruits Unknown generic Green vegetables Unknown generic