1.0 2010-04-08 22:14:04 UTC 2019-11-26 03:16:58 UTC FDB018995 28-[Glucosyl-(1->6)-glucosyl]oleanolic acid 3-[glucosyl-(1->3)-[arabinosyl-(1->4)]-glucuronide] Constituent of root bark of Aralia elata (Japanese angelica tree). 28-[Glucosyl-(1->6)-glucosyl]oleanolic acid 3-[glucosyl-(1->3)-[arabinosyl-(1->4)]-glucuronide] is found in green vegetables. 28-[Glucosyl-(1->6)-glucosyl]oleanolic acid 3-[glucosyl-(1->3)-[arabinosyl-(1->4)]-glucuronide] Oleanolic acid 3-O-[b-D-glucopyranosyl-(1->3)-[a-L-arabinopyranosyl-(1->4)]-b-D-glucuronopyranoside] 28-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl] ester C59H94O28 1251.3609 1250.593162424 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid 344911-91-7 CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(OC7OCC(O)C(O)C7O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C59H94O28/c1-54(2)14-16-59(53(77)87-51-42(73)38(69)35(66)28(82-51)22-79-48-40(71)36(67)33(64)26(19-60)80-48)17-15-57(6)23(24(59)18-54)8-9-30-56(5)12-11-31(55(3,4)29(56)10-13-58(30,57)7)83-52-43(74)44(84-50-41(72)37(68)34(65)27(20-61)81-50)45(46(86-52)47(75)76)85-49-39(70)32(63)25(62)21-78-49/h8,24-46,48-52,60-74H,9-22H2,1-7H3,(H,75,76) VCKOESYEYAKTRT-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 Carboxylic acids Dicarboxylic acids and derivatives Fatty acyl glycosides Hydrocarbon derivatives O-glucuronides O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrans Secondary alcohols Triterpenoids 1-o-glucuronide Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Fatty acyl Fatty acyl glycoside Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative O-glucuronide O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Pyran Secondary alcohol Triterpene saponin Triterpenoid logp 0.44 ALOGPS logs -2.95 ALOGPS solubility 1.42e+00 g/l ALOGPS logp -1.8 ChemAxon pka_strongest_acidic 3.41 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid ChemAxon average_mass 1251.3609 ChemAxon mono_mass 1250.593162424 ChemAxon smiles CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(OC7OCC(O)C(O)C7O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O ChemAxon formula C59H94O28 ChemAxon inchi InChI=1S/C59H94O28/c1-54(2)14-16-59(53(77)87-51-42(73)38(69)35(66)28(82-51)22-79-48-40(71)36(67)33(64)26(19-60)80-48)17-15-57(6)23(24(59)18-54)8-9-30-56(5)12-11-31(55(3,4)29(56)10-13-58(30,57)7)83-52-43(74)44(84-50-41(72)37(68)34(65)27(20-61)81-50)45(46(86-52)47(75)76)85-49-39(70)32(63)25(62)21-78-49/h8,24-46,48-52,60-74H,9-22H2,1-7H3,(H,75,76) ChemAxon inchikey VCKOESYEYAKTRT-UHFFFAOYSA-N ChemAxon polar_surface_area 450.12 ChemAxon refractivity 289.61 ChemAxon polarizability 129.89 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 27 ChemAxon donor_count 16 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 99057 Specdb::MsMs 99058 Specdb::MsMs 99059 Specdb::MsMs 164136 Specdb::MsMs 164137 Specdb::MsMs 164138 Specdb::MsMs 3039715 Specdb::MsMs 3039716 Specdb::MsMs 3039717 Specdb::MsMs 3100803 Specdb::MsMs 3100804 Specdb::MsMs 3100805 Specdb::NmrOneD 32902 Specdb::NmrOneD 32903 Specdb::NmrOneD 32904 Specdb::NmrOneD 32905 Specdb::NmrOneD 32906 Specdb::NmrOneD 32907 Specdb::NmrOneD 32908 Specdb::NmrOneD 32909 Specdb::NmrOneD 32910 Specdb::NmrOneD 32911 Specdb::NmrOneD 32912 Specdb::NmrOneD 32913 Specdb::NmrOneD 32914 Specdb::NmrOneD 32915 Specdb::NmrOneD 32916 Specdb::NmrOneD 32917 Specdb::NmrOneD 32918 Specdb::NmrOneD 32919 Specdb::NmrOneD 32920 Specdb::NmrOneD 32921 HMDB39415 #<Reference:0x000055ce3257a688> Green vegetables Unknown generic