1.0 2010-04-08 22:09:55 UTC 2019-11-26 03:05:51 UTC FDB011970 Agavasaponin E From the famine food Agave americana. Agavasaponin E is found in green vegetables. Agavasaponin E Agavesaponin E Agaveside E Agavoside E C62H100O31 1341.4388 1340.624856482 16'-({5-[(5-{[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one 16'-({5-[(5-{[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one 58546-19-3 CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(O)C(OC5OC(C)C(OC6OC(C)C(O)C(O)C6O)C(O)C5O)C4OC4OCC(O)C(O)C4O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C62H100O31/c1-21-9-12-62(81-19-21)22(2)36-31(93-62)14-29-27-8-7-25-13-26(10-11-60(25,5)28(27)15-35(67)61(29,36)6)84-57-47(78)42(73)50(33(17-64)86-57)89-58-48(79)43(74)51(34(18-65)87-58)90-59-53(92-54-44(75)38(69)30(66)20-80-54)52(39(70)32(16-63)85-59)91-56-46(77)41(72)49(24(4)83-56)88-55-45(76)40(71)37(68)23(3)82-55/h21-34,36-59,63-66,68-79H,7-20H2,1-6H3 HYUWBRLXQLHDHD-UHFFFAOYSA-N belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Steroidal saponins Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Aliphatic heteropolycyclic compounds Hydrocarbon derivatives Ketals Ketones O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Oxosteroids Polyols Primary alcohols Secondary alcohols Spirostanes and derivatives Tetrahydrofurans Triterpenoids 12-oxosteroid Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Glycosyl compound Hydrocarbon derivative Ketal Ketone O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxosteroid Polyol Primary alcohol Secondary alcohol Spirostane skeleton Steroidal saponin Tetrahydrofuran Triterpenoid logp -0.38 ALOGPS logs -2.20 ALOGPS solubility 8.37e+00 g/l ALOGPS melting_point Mp 304-308° logp -3.2 ChemAxon pka_strongest_acidic 11.61 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 16'-({5-[(5-{[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one ChemAxon average_mass 1341.4388 ChemAxon mono_mass 1340.624856482 ChemAxon smiles CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(O)C(OC5OC(C)C(OC6OC(C)C(O)C(O)C6O)C(O)C5O)C4OC4OCC(O)C(O)C4O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 ChemAxon formula C62H100O31 ChemAxon inchi InChI=1S/C62H100O31/c1-21-9-12-62(81-19-21)22(2)36-31(93-62)14-29-27-8-7-25-13-26(10-11-60(25,5)28(27)15-35(67)61(29,36)6)84-57-47(78)42(73)50(33(17-64)86-57)89-58-48(79)43(74)51(34(18-65)87-58)90-59-53(92-54-44(75)38(69)30(66)20-80-54)52(39(70)32(16-63)85-59)91-56-46(77)41(72)49(24(4)83-56)88-55-45(76)40(71)37(68)23(3)82-55/h21-34,36-59,63-66,68-79H,7-20H2,1-6H3 ChemAxon inchikey HYUWBRLXQLHDHD-UHFFFAOYSA-N ChemAxon polar_surface_area 469.97 ChemAxon refractivity 305.54 ChemAxon polarizability 138.59 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 31 ChemAxon donor_count 16 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 122918 Specdb::NmrOneD 122919 Specdb::NmrOneD 122920 Specdb::NmrOneD 122921 Specdb::NmrOneD 122922 Specdb::NmrOneD 122923 Specdb::NmrOneD 122924 Specdb::NmrOneD 122925 Specdb::NmrOneD 122926 Specdb::NmrOneD 122927 Specdb::NmrOneD 122928 Specdb::NmrOneD 122929 Specdb::NmrOneD 122930 Specdb::NmrOneD 122931 Specdb::NmrOneD 122932 Specdb::NmrOneD 122933 Specdb::NmrOneD 122934 Specdb::NmrOneD 122935 Specdb::NmrOneD 122936 Specdb::NmrOneD 122937 Specdb::MsMs 49644 Specdb::MsMs 49645 Specdb::MsMs 49646 Specdb::MsMs 165000 Specdb::MsMs 165001 Specdb::MsMs 165002 Specdb::MsMs 2378470 Specdb::MsMs 2378471 Specdb::MsMs 2378472 Specdb::MsMs 2557392 Specdb::MsMs 2557393 Specdb::MsMs 2557394 HMDB33807 #<Reference:0x000055ce33309c40> Green vegetables Unknown generic