1.0 2010-04-08 22:05:48 UTC 2019-11-26 02:59:13 UTC FDB003444 Congmuyenoside B Constituent of Aralia elata (Japanese angelica tree). Congmuyenoside B is found in green vegetables. (+)-Congmuyenoside B Congmuyenoside B C54H88O24 1121.2621 1120.566553744 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]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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-[(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]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid 184427-82-5 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)(CO)C5CCC34C)C2C1)C(O)=O InChI=1S/C54H88O24/c1-49(2)13-15-54(48(69)70)16-14-52(5)23(24(54)17-49)7-8-30-50(3)11-10-31(51(4,22-59)29(50)9-12-53(30,52)6)75-47-43(78-45-39(67)37(65)33(61)26(19-56)72-45)42(35(63)28(21-58)74-47)77-46-40(68)41(34(62)27(20-57)73-46)76-44-38(66)36(64)32(60)25(18-55)71-44/h7,24-47,55-68H,8-22H2,1-6H3,(H,69,70) MHWNGPOVHRXJTF-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 acids Fatty acyl glycosides Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Steroids and steroid derivatives Triterpenoids Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative 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 Steroid Triterpene saponin Triterpenoid logp -0.03 ALOGPS logs -2.69 ALOGPS solubility 2.28e+00 g/l ALOGPS melting_point Mp 283-284° logp -1.8 ChemAxon pka_strongest_acidic 4.74 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 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]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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 1121.2621 ChemAxon mono_mass 1120.566553744 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)(CO)C5CCC34C)C2C1)C(O)=O ChemAxon formula C54H88O24 ChemAxon inchi InChI=1S/C54H88O24/c1-49(2)13-15-54(48(69)70)16-14-52(5)23(24(54)17-49)7-8-30-50(3)11-10-31(51(4,22-59)29(50)9-12-53(30,52)6)75-47-43(78-45-39(67)37(65)33(61)26(19-56)72-45)42(35(63)28(21-58)74-47)77-46-40(68)41(34(62)27(20-57)73-46)76-44-38(66)36(64)32(60)25(18-55)71-44/h7,24-47,55-68H,8-22H2,1-6H3,(H,69,70) ChemAxon inchikey MHWNGPOVHRXJTF-UHFFFAOYSA-N ChemAxon polar_surface_area 394.36 ChemAxon refractivity 265.05 ChemAxon polarizability 118.18 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 24 ChemAxon donor_count 15 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 103365 Specdb::MsMs 103366 Specdb::MsMs 103367 Specdb::MsMs 169392 Specdb::MsMs 169393 Specdb::MsMs 169394 Specdb::MsMs 2382890 Specdb::MsMs 2382891 Specdb::MsMs 2382892 Specdb::MsMs 2582324 Specdb::MsMs 2582325 Specdb::MsMs 2582326 Specdb::NmrOneD 163689 Specdb::NmrOneD 163690 Specdb::NmrOneD 163691 Specdb::NmrOneD 163692 Specdb::NmrOneD 163693 Specdb::NmrOneD 163694 Specdb::NmrOneD 163695 Specdb::NmrOneD 163696 Specdb::NmrOneD 163697 Specdb::NmrOneD 163698 Specdb::NmrOneD 163699 Specdb::NmrOneD 163700 Specdb::NmrOneD 163701 Specdb::NmrOneD 163702 Specdb::NmrOneD 163703 Specdb::NmrOneD 163704 Specdb::NmrOneD 163705 Specdb::NmrOneD 163706 Specdb::NmrOneD 163707 Specdb::NmrOneD 163708 HMDB31377 #<Reference:0x00007f093c18cd00> Green vegetables Unknown generic