1.0 2010-04-08 22:14:04 UTC 2019-11-26 03:16:58 UTC FDB018994 Congmunoside X Constituent of root bark of Aralia elata (Japanese angelica tree). Congmunoside X is found in green vegetables. Congmunoside X C60H98O28 1267.4033 1266.624462552 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate 344911-90-6 CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C60H98O28/c1-55(2)14-16-60(54(78)88-51-44(76)41(73)36(68)28(21-63)81-51)17-15-58(6)24(25(60)18-55)8-9-32-57(5)12-11-33(56(3,4)31(57)10-13-59(32,58)7)84-53-48(87-50-43(75)40(72)35(67)27(20-62)80-50)47(38(70)30(23-65)83-53)86-52-45(77)46(37(69)29(22-64)82-52)85-49-42(74)39(71)34(66)26(19-61)79-49/h8,25-53,61-77H,9-23H2,1-7H3 WMSZDXQCLFUBAQ-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 Acetals Carbonyl compounds Carboxylic acid esters Fatty acyl glycosides Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Triterpenoids Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acyl Fatty acyl glycoside Glycosyl compound Hydrocarbon derivative Monocarboxylic acid or derivatives O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Triterpene saponin Triterpenoid logp 0.29 ALOGPS logs -2.63 ALOGPS solubility 3.00e+00 g/l ALOGPS logp -2.8 ChemAxon pka_strongest_acidic 11.67 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate ChemAxon average_mass 1267.4033 ChemAxon mono_mass 1266.624462552 ChemAxon smiles CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O ChemAxon formula C60H98O28 ChemAxon inchi InChI=1S/C60H98O28/c1-55(2)14-16-60(54(78)88-51-44(76)41(73)36(68)28(21-63)81-51)17-15-58(6)24(25(60)18-55)8-9-32-57(5)12-11-33(56(3,4)31(57)10-13-59(32,58)7)84-53-48(87-50-43(75)40(72)35(67)27(20-62)80-50)47(38(70)30(23-65)83-53)86-52-45(77)46(37(69)29(22-64)82-52)85-49-42(74)39(71)34(66)26(19-61)79-49/h8,25-53,61-77H,9-23H2,1-7H3 ChemAxon inchikey WMSZDXQCLFUBAQ-UHFFFAOYSA-N ChemAxon polar_surface_area 453.28 ChemAxon refractivity 295.71 ChemAxon polarizability 131.46 ChemAxon rotatable_bond_count 16 ChemAxon acceptor_count 27 ChemAxon donor_count 17 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 82554 Specdb::MsMs 82555 Specdb::MsMs 82556 Specdb::MsMs 143949 Specdb::MsMs 143950 Specdb::MsMs 143951 Specdb::MsMs 2389028 Specdb::MsMs 2389029 Specdb::MsMs 2389030 Specdb::MsMs 2573246 Specdb::MsMs 2573247 Specdb::MsMs 2573248 Specdb::NmrOneD 32882 Specdb::NmrOneD 32883 Specdb::NmrOneD 32884 Specdb::NmrOneD 32885 Specdb::NmrOneD 32886 Specdb::NmrOneD 32887 Specdb::NmrOneD 32888 Specdb::NmrOneD 32889 Specdb::NmrOneD 32890 Specdb::NmrOneD 32891 Specdb::NmrOneD 32892 Specdb::NmrOneD 32893 Specdb::NmrOneD 32894 Specdb::NmrOneD 32895 Specdb::NmrOneD 32896 Specdb::NmrOneD 32897 Specdb::NmrOneD 32898 Specdb::NmrOneD 32899 Specdb::NmrOneD 32900 Specdb::NmrOneD 32901 HMDB39414 #<Reference:0x000055ce32fcaed0> Green vegetables Unknown generic