1.0 2010-04-08 22:09:55 UTC 2019-11-26 03:05:52 UTC FDB011977 Agavasaponin D From the famine food Agave americana. Agavasaponin D is found in green vegetables. Agavasaponin D Agavesaponin D Agaveside D Agavoside D C56H90O27 1195.2976 1194.566947674 16'-({5-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-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-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-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 58546-18-2 CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(O)C(OC5OC(C)C(O)C(O)C5O)C4OC4OCC(O)C(O)C4O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C56H90O27/c1-20-8-11-56(73-18-20)21(2)34-29(83-56)13-27-25-7-6-23-12-24(9-10-54(23,4)26(25)14-33(61)55(27,34)5)75-51-43(70)39(66)45(31(16-58)77-51)79-52-44(71)40(67)46(32(17-59)78-52)80-53-48(82-49-41(68)36(63)28(60)19-72-49)47(37(64)30(15-57)76-53)81-50-42(69)38(65)35(62)22(3)74-50/h20-32,34-53,57-60,62-71H,6-19H2,1-5H3 OONXKIRGWVQZDH-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 -0.41 ALOGPS logs -2.42 ALOGPS solubility 4.55e+00 g/l ALOGPS melting_point Mp 298-300° logp -2.5 ChemAxon pka_strongest_acidic 11.68 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 16'-({5-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-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 1195.2976 ChemAxon mono_mass 1194.566947674 ChemAxon smiles CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(O)C(OC5OC(C)C(O)C(O)C5O)C4OC4OCC(O)C(O)C4O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 ChemAxon formula C56H90O27 ChemAxon inchi InChI=1S/C56H90O27/c1-20-8-11-56(73-18-20)21(2)34-29(83-56)13-27-25-7-6-23-12-24(9-10-54(23,4)26(25)14-33(61)55(27,34)5)75-51-43(70)39(66)45(31(16-58)77-51)79-52-44(71)40(67)46(32(17-59)78-52)80-53-48(82-49-41(68)36(63)28(60)19-72-49)47(37(64)30(15-57)76-53)81-50-42(69)38(65)35(62)22(3)74-50/h20-32,34-53,57-60,62-71H,6-19H2,1-5H3 ChemAxon inchikey OONXKIRGWVQZDH-UHFFFAOYSA-N ChemAxon polar_surface_area 411.05 ChemAxon refractivity 274.67 ChemAxon polarizability 123.72 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 27 ChemAxon donor_count 14 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 88410 Specdb::MsMs 88411 Specdb::MsMs 88412 Specdb::MsMs 151137 Specdb::MsMs 151138 Specdb::MsMs 151139 Specdb::MsMs 2311094 Specdb::MsMs 2311095 Specdb::MsMs 2311096 Specdb::MsMs 2651480 Specdb::MsMs 2651481 Specdb::MsMs 2651482 Specdb::NmrOneD 123018 Specdb::NmrOneD 123019 Specdb::NmrOneD 123020 Specdb::NmrOneD 123021 Specdb::NmrOneD 123022 Specdb::NmrOneD 123023 Specdb::NmrOneD 123024 Specdb::NmrOneD 123025 Specdb::NmrOneD 123026 Specdb::NmrOneD 123027 Specdb::NmrOneD 123028 Specdb::NmrOneD 123029 Specdb::NmrOneD 123030 Specdb::NmrOneD 123031 Specdb::NmrOneD 123032 Specdb::NmrOneD 123033 Specdb::NmrOneD 123034 Specdb::NmrOneD 123035 Specdb::NmrOneD 123036 Specdb::NmrOneD 123037 HMDB33814 #<Reference:0x000055ce304a5a70> Green vegetables Unknown generic