1.0 2010-04-08 22:11:07 UTC 2019-11-26 03:09:38 UTC FDB014183 Araloside S1 Constituent of Aralia elata (Japanese angelica tree). Araloside S1 is found in green vegetables. Araloside S1 C61H100O23 1201.4329 1200.665539506 octyl 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)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}-4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,5-dihydroxyoxane-2-carboxylate octyl 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,5-dihydroxyoxane-2-carboxylate 256531-73-4 CCCCCCCCOC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(=O)OC3OC(CO)C(O)C(O)C3O)C2(C)C)C(O)C(OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)C1O InChI=1S/C61H100O23/c1-9-10-11-12-13-14-25-76-50(74)48-45(72)47(81-54-49(42(69)40(67)34(28-63)79-54)83-51-43(70)38(65)32(64)29-77-51)46(73)53(82-48)80-37-18-19-58(6)35(57(37,4)5)17-20-60(8)36(58)16-15-30-31-26-56(2,3)21-23-61(31,24-22-59(30,60)7)55(75)84-52-44(71)41(68)39(66)33(27-62)78-52/h15,31-49,51-54,62-73H,9-14,16-29H2,1-8H3 FCQPCHWHTSQJMC-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 Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acid esters Dicarboxylic acids and derivatives Fatty acyl glycosides Fatty alcohol esters 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 Beta-hydroxy acid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Fatty acyl Fatty acyl glycoside Fatty alcohol ester Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid 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 2.99 ALOGPS logs -4.20 ALOGPS solubility 7.51e-02 g/l ALOGPS logp 3.21 ChemAxon pka_strongest_acidic 11.73 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac octyl 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)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}-4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,5-dihydroxyoxane-2-carboxylate ChemAxon average_mass 1201.4329 ChemAxon mono_mass 1200.665539506 ChemAxon smiles CCCCCCCCOC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(=O)OC3OC(CO)C(O)C(O)C3O)C2(C)C)C(O)C(OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)C1O ChemAxon formula C61H100O23 ChemAxon inchi InChI=1S/C61H100O23/c1-9-10-11-12-13-14-25-76-50(74)48-45(72)47(81-54-49(42(69)40(67)34(28-63)79-54)83-51-43(70)38(65)32(64)29-77-51)46(73)53(82-48)80-37-18-19-58(6)35(57(37,4)5)17-20-60(8)36(58)16-15-30-31-26-56(2,3)21-23-61(31,24-22-59(30,60)7)55(75)84-52-44(71)41(68)39(66)33(27-62)78-52/h15,31-49,51-54,62-73H,9-14,16-29H2,1-8H3 ChemAxon inchikey FCQPCHWHTSQJMC-UHFFFAOYSA-N ChemAxon polar_surface_area 359.97 ChemAxon refractivity 294.25 ChemAxon polarizability 131.17 ChemAxon rotatable_bond_count 20 ChemAxon acceptor_count 21 ChemAxon donor_count 12 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 79302 Specdb::MsMs 79303 Specdb::MsMs 79304 Specdb::MsMs 139860 Specdb::MsMs 139861 Specdb::MsMs 139862 Specdb::MsMs 2809613 Specdb::MsMs 2809614 Specdb::MsMs 2809615 Specdb::MsMs 2899122 Specdb::MsMs 2899123 Specdb::MsMs 2899124 HMDB35497 #<Reference:0x000055ce32c743d0> Green vegetables Unknown generic