1.0 2010-04-08 22:15:25 UTC 2018-05-29 01:49:17 UTC FDB021023 Acutoside C Constituent of Luffa acutangula (Chinese okra) Acutoside C C58H94O26 1207.3514 1206.60333318 3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl 10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-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-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl 10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-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 135575-15-4 CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC4(C)C(=CCC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(C)C6CCC45C)C2CC(C)(C)C(O)C3)C(O)C(O)C1OC1OCC(O)C(O)C1O InChI=1S/C58H94O26/c1-23-44(81-47-41(71)34(64)26(61)21-75-47)40(70)43(73)48(77-23)82-45-35(65)27(62)22-76-50(45)84-52(74)58-16-15-56(7)24(25(58)17-53(2,3)32(63)18-58)9-10-31-55(6)13-12-33(54(4,5)30(55)11-14-57(31,56)8)80-51-46(39(69)37(67)29(20-60)79-51)83-49-42(72)38(68)36(66)28(19-59)78-49/h9,23,25-51,59-73H,10-22H2,1-8H3 YPIXJXFNNXQYKL-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 Cyclic alcohols and derivatives 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 Cyclic alcohol 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 -2.89 ALOGPS solubility 1.56e+00 g/l ALOGPS melting_point Mp 220-225° dec. logp -1.7 ChemAxon pka_strongest_acidic 11.75 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl 10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-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 1207.3514 ChemAxon mono_mass 1206.60333318 ChemAxon smiles CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC4(C)C(=CCC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(C)C6CCC45C)C2CC(C)(C)C(O)C3)C(O)C(O)C1OC1OCC(O)C(O)C1O ChemAxon formula C58H94O26 ChemAxon inchi InChI=1S/C58H94O26/c1-23-44(81-47-41(71)34(64)26(61)21-75-47)40(70)43(73)48(77-23)82-45-35(65)27(62)22-76-50(45)84-52(74)58-16-15-56(7)24(25(58)17-53(2,3)32(63)18-58)9-10-31-55(6)13-12-33(54(4,5)30(55)11-14-57(31,56)8)80-51-46(39(69)37(67)29(20-60)79-51)83-49-42(72)38(68)36(66)28(19-59)78-49/h9,23,25-51,59-73H,10-22H2,1-8H3 ChemAxon inchikey YPIXJXFNNXQYKL-UHFFFAOYSA-N ChemAxon polar_surface_area 412.82 ChemAxon refractivity 283.76 ChemAxon polarizability 126.17 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 25 ChemAxon donor_count 15 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 316189 Specdb::MsMs 316190 Specdb::MsMs 316191 Specdb::MsMs 362371 Specdb::MsMs 362372 Specdb::MsMs 362373 Specdb::MsMs 2267936 Specdb::MsMs 2267937 Specdb::MsMs 2267938 Specdb::MsMs 3070326 Specdb::MsMs 3070327 Specdb::MsMs 3070328 Specdb::NmrOneD 44822 Specdb::NmrOneD 44823 Specdb::NmrOneD 44824 Specdb::NmrOneD 44825 Specdb::NmrOneD 44826 Specdb::NmrOneD 44827 Specdb::NmrOneD 44828 Specdb::NmrOneD 44829 Specdb::NmrOneD 44830 Specdb::NmrOneD 44831 Specdb::NmrOneD 44832 Specdb::NmrOneD 44833 Specdb::NmrOneD 44834 Specdb::NmrOneD 44835 Specdb::NmrOneD 44836 Specdb::NmrOneD 44837 Specdb::NmrOneD 44838 Specdb::NmrOneD 44839 Specdb::NmrOneD 44840 Specdb::NmrOneD 44841 HMDB41138 #<Reference:0x000055ce31f78370>