1.0 2010-04-08 22:14:04 UTC 2019-11-26 03:16:58 UTC FDB018996 Congmunoside XIII Constituent of root bark of Aralia elata (Japanese angelica tree). Congmunoside XIII is found in green vegetables. Congmunoside XIII C71H116O37 1561.6585 1560.719544726 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)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-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)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-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)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-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)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 329969-12-2 CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C6OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C71H116O37/c1-66(2)14-16-71(65(94)108-62-53(92)48(87)42(81)34(103-62)25-97-59-50(89)45(84)39(78)30(20-73)99-59)17-15-69(6)26(27(71)18-66)8-9-36-68(5)12-11-37(67(3,4)35(68)10-13-70(36,69)7)104-64-57(107-61-52(91)47(86)41(80)33(102-61)24-96-58-49(88)44(83)38(77)29(19-72)98-58)55(28(76)23-95-64)105-63-54(93)56(43(82)32(22-75)101-63)106-60-51(90)46(85)40(79)31(21-74)100-60/h8,27-64,72-93H,9-25H2,1-7H3 BIHRHVZSOZTEPC-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 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 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 -0.37 ALOGPS logs -2.22 ALOGPS solubility 9.46e+00 g/l ALOGPS logp -5.7 ChemAxon pka_strongest_acidic 11.56 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)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-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)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 1561.6585 ChemAxon mono_mass 1560.719544726 ChemAxon smiles CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C6OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O ChemAxon formula C71H116O37 ChemAxon inchi InChI=1S/C71H116O37/c1-66(2)14-16-71(65(94)108-62-53(92)48(87)42(81)34(103-62)25-97-59-50(89)45(84)39(78)30(20-73)99-59)17-15-69(6)26(27(71)18-66)8-9-36-68(5)12-11-37(67(3,4)35(68)10-13-70(36,69)7)104-64-57(107-61-52(91)47(86)41(80)33(102-61)24-96-58-49(88)44(83)38(77)29(19-72)98-58)55(28(76)23-95-64)105-63-54(93)56(43(82)32(22-75)101-63)106-60-51(90)46(85)40(79)31(21-74)100-60/h8,27-64,72-93H,9-25H2,1-7H3 ChemAxon inchikey BIHRHVZSOZTEPC-UHFFFAOYSA-N ChemAxon polar_surface_area 591.35 ChemAxon refractivity 354.57 ChemAxon polarizability 159.08 ChemAxon rotatable_bond_count 21 ChemAxon acceptor_count 36 ChemAxon donor_count 22 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 85548 Specdb::MsMs 85549 Specdb::MsMs 85550 Specdb::MsMs 147663 Specdb::MsMs 147664 Specdb::MsMs 147665 Specdb::MsMs 2333968 Specdb::MsMs 2333969 Specdb::MsMs 2333970 Specdb::MsMs 2632550 Specdb::MsMs 2632551 Specdb::MsMs 2632552 Specdb::NmrOneD 32922 Specdb::NmrOneD 32923 Specdb::NmrOneD 32924 Specdb::NmrOneD 32925 Specdb::NmrOneD 32926 Specdb::NmrOneD 32927 Specdb::NmrOneD 32928 Specdb::NmrOneD 32929 Specdb::NmrOneD 32930 Specdb::NmrOneD 32931 Specdb::NmrOneD 32932 Specdb::NmrOneD 32933 Specdb::NmrOneD 32934 Specdb::NmrOneD 32935 Specdb::NmrOneD 32936 Specdb::NmrOneD 32937 Specdb::NmrOneD 32938 Specdb::NmrOneD 32939 Specdb::NmrOneD 32940 Specdb::NmrOneD 32941 HMDB39416 #<Reference:0x000055ce31d23250> Green vegetables Unknown generic