1.0 2010-04-08 22:10:33 UTC 2019-11-26 03:08:04 UTC FDB013161 Phytolaccasaponin B Isolated from Phytolacca americana (pokeberry). Phytolaccasaponin B is found in fruits and green vegetables. Esculentoside H Phytolaccasaponin B C48H76O21 989.1044 988.487909494 2-methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11-hydroxy-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-dicarboxylate 2-methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11-hydroxy-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-dicarboxylate 66656-92-6 COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C48H76O21/c1-43(41(61)63-6)11-13-48(42(62)69-40-36(60)33(57)30(54)25(18-50)66-40)14-12-46(4)21(22(48)15-43)7-8-28-44(2)16-23(52)37(45(3,20-51)27(44)9-10-47(28,46)5)68-38-34(58)31(55)26(19-64-38)67-39-35(59)32(56)29(53)24(17-49)65-39/h7,22-40,49-60H,8-20H2,1-6H3 UQCUBQIHIKJPHI-UHFFFAOYSA-N belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Triterpene saponins Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Aliphatic heteropolycyclic compounds 12-hydroxysteroids Acetals Carbonyl compounds Cyclic alcohols and derivatives Dicarboxylic acids and derivatives Disaccharides Hydrocarbon derivatives Methyl esters O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Triterpenoids 12-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Dicarboxylic acid or derivatives Disaccharide Glycosyl compound Hydrocarbon derivative Hydroxysteroid Methyl ester O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroid Triterpene saponin Triterpenoid logp -0.62 ALOGPS logs -2.88 ALOGPS solubility 1.32e+00 g/l ALOGPS melting_point Mp 218-220° logp -1.6 ChemAxon pka_strongest_acidic 11.75 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 2-methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11-hydroxy-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-dicarboxylate ChemAxon average_mass 989.1044 ChemAxon mono_mass 988.487909494 ChemAxon smiles COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O ChemAxon formula C48H76O21 ChemAxon inchi InChI=1S/C48H76O21/c1-43(41(61)63-6)11-13-48(42(62)69-40-36(60)33(57)30(54)25(18-50)66-40)14-12-46(4)21(22(48)15-43)7-8-28-44(2)16-23(52)37(45(3,20-51)27(44)9-10-47(28,46)5)68-38-34(58)31(55)26(19-64-38)67-39-35(59)32(56)29(53)24(17-49)65-39/h7,22-40,49-60H,8-20H2,1-6H3 ChemAxon inchikey UQCUBQIHIKJPHI-UHFFFAOYSA-N ChemAxon polar_surface_area 341.51 ChemAxon refractivity 234.54 ChemAxon polarizability 104 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 19 ChemAxon donor_count 12 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 127018 Specdb::NmrOneD 127019 Specdb::NmrOneD 127020 Specdb::NmrOneD 127021 Specdb::NmrOneD 127022 Specdb::NmrOneD 127023 Specdb::NmrOneD 127024 Specdb::NmrOneD 127025 Specdb::NmrOneD 127026 Specdb::NmrOneD 127027 Specdb::NmrOneD 127028 Specdb::NmrOneD 127029 Specdb::NmrOneD 127030 Specdb::NmrOneD 127031 Specdb::NmrOneD 127032 Specdb::NmrOneD 127033 Specdb::NmrOneD 127034 Specdb::NmrOneD 127035 Specdb::NmrOneD 127036 Specdb::NmrOneD 127037 Specdb::MsMs 85263 Specdb::MsMs 85264 Specdb::MsMs 85265 Specdb::MsMs 147336 Specdb::MsMs 147337 Specdb::MsMs 147338 Specdb::MsMs 2678410 Specdb::MsMs 2678411 Specdb::MsMs 2678412 Specdb::MsMs 3029843 Specdb::MsMs 3029844 Specdb::MsMs 3029845 HMDB34638 #<Reference:0x000055ce3222d408> Fruits Unknown generic Green vegetables Unknown generic