1.0 2010-04-08 22:10:23 UTC 2019-11-26 03:07:41 UTC FDB012822 Spirotaccagenin Constituent of Tacca leontopetaloides (Polynesian arrowroot). Spirotaccagenin is found in root vegetables. Spirotaccagenin C27H42O5 446.6194 446.303224454 5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-5,16'-diol 5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-5,16'-diol CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(O)(CO)CO1 InChI=1S/C27H42O5/c1-16-23-22(32-27(16)11-10-26(30,14-28)15-31-27)13-21-19-5-4-17-12-18(29)6-8-24(17,2)20(19)7-9-25(21,23)3/h4,16,18-23,28-30H,5-15H2,1-3H3 LAJZFNUUUUJYJR-UHFFFAOYSA-N belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Triterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Aliphatic heteropolycyclic compounds 3-hydroxy delta-5-steroids Cyclic alcohols and derivatives Delta-5-steroids Hydrocarbon derivatives Ketals Oxacyclic compounds Oxanes Primary alcohols Secondary alcohols Spirostanes and derivatives Tertiary alcohols Tetrahydrofurans 3-hydroxy-delta-5-steroid 3-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Cyclic alcohol Delta-5-steroid Hydrocarbon derivative Hydroxysteroid Ketal Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Primary alcohol Secondary alcohol Spirostane skeleton Steroid Tertiary alcohol Tetrahydrofuran Triterpenoid logp 2.37 ALOGPS logs -4.75 ALOGPS solubility 8.01e-03 g/l ALOGPS melting_point Mp 225-227° logp 2.72 ChemAxon pka_strongest_acidic 13.22 ChemAxon pka_strongest_basic -1.4 ChemAxon iupac 5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-5,16'-diol ChemAxon average_mass 446.6194 ChemAxon mono_mass 446.303224454 ChemAxon smiles CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(O)(CO)CO1 ChemAxon formula C27H42O5 ChemAxon inchi InChI=1S/C27H42O5/c1-16-23-22(32-27(16)11-10-26(30,14-28)15-31-27)13-21-19-5-4-17-12-18(29)6-8-24(17,2)20(19)7-9-25(21,23)3/h4,16,18-23,28-30H,5-15H2,1-3H3 ChemAxon inchikey LAJZFNUUUUJYJR-UHFFFAOYSA-N ChemAxon polar_surface_area 79.15 ChemAxon refractivity 123.34 ChemAxon polarizability 51.88 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11812 Specdb::CMs 43871 Specdb::CMs 169112 Specdb::MsMs 101598 Specdb::MsMs 101599 Specdb::MsMs 101600 Specdb::MsMs 167241 Specdb::MsMs 167242 Specdb::MsMs 167243 Specdb::MsMs 2341107 Specdb::MsMs 2341108 Specdb::MsMs 2341109 Specdb::MsMs 2594218 Specdb::MsMs 2594219 Specdb::MsMs 2594220 HMDB34424 #<Reference:0x000055ce32dd67f0> Root vegetables Unknown generic