1.0 2010-04-08 22:10:34 UTC 2025-11-18 23:41:49 UTC FDB013164 Phytolaccoside D Isolated from Phytolacca americana (pokeberry). Phytolaccoside D is found in fruits and green vegetables. Phytolaccoside D C42H66O15 810.9644 810.440171442 10-[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9-(hydroxymethyl)-2-(methoxycarbonyl)-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-4a-carboxylic acid 10-[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid 65931-92-2 COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O InChI=1S/C42H66O15/c1-37(36(52)53-6)13-15-42(35(50)51)16-14-40(4)21(22(42)17-37)7-8-26-38(2)11-10-27(39(3,20-44)25(38)9-12-41(26,40)5)57-33-31(48)29(46)24(19-54-33)56-34-32(49)30(47)28(45)23(18-43)55-34/h7,22-34,43-49H,8-20H2,1-6H3,(H,50,51) NMDFCFOQBAHNPV-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 Disaccharides Hydrocarbon derivatives Methyl esters 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 Disaccharide Glycosyl compound Hydrocarbon derivative Methyl ester O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroid Triterpenoid logp 2.15 ALOGPS logs -3.85 ALOGPS solubility 1.14e-01 g/l ALOGPS melting_point Mp 220-222° logp 1.74 ChemAxon pka_strongest_acidic 4.52 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 10-[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9-(hydroxymethyl)-2-(methoxycarbonyl)-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-4a-carboxylic acid ChemAxon average_mass 810.9644 ChemAxon mono_mass 810.440171442 ChemAxon smiles COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O ChemAxon formula C42H66O15 ChemAxon inchi InChI=1S/C42H66O15/c1-37(36(52)53-6)13-15-42(35(50)51)16-14-40(4)21(22(42)17-37)7-8-26-38(2)11-10-27(39(3,20-44)25(38)9-12-41(26,40)5)57-33-31(48)29(46)24(19-54-33)56-34-32(49)30(47)28(45)23(18-43)55-34/h7,22-34,43-49H,8-20H2,1-6H3,(H,50,51) ChemAxon inchikey NMDFCFOQBAHNPV-UHFFFAOYSA-N ChemAxon polar_surface_area 242.13 ChemAxon refractivity 200.75 ChemAxon polarizability 88.58 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 14 ChemAxon donor_count 8 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 99390 Specdb::MsMs 99391 Specdb::MsMs 99392 Specdb::MsMs 164529 Specdb::MsMs 164530 Specdb::MsMs 164531 Specdb::MsMs 3045913 Specdb::MsMs 3045914 Specdb::MsMs 3045915 Specdb::MsMs 3093775 Specdb::MsMs 3093776 Specdb::MsMs 3093777 Specdb::CMs 790134 Specdb::CMs 790135 Specdb::CMs 790136 Specdb::CMs 790137 Specdb::CMs 790138 Specdb::CMs 790139 Specdb::CMs 790140 Specdb::CMs 790141 HMDB34641 #<Reference:0x000055ce320192c0> Fruits Unknown generic Green vegetables Unknown generic