1.0 2010-04-08 22:07:34 UTC 2019-11-26 03:01:38 UTC FDB007367 Spirosta-3,5-diene Spirosta-3,5-diene is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Spirosta-3,5-diene can be found in fenugreek, which makes spirosta-3,5-diene a potential biomarker for the consumption of this food product. SPIROSTA-3-5-DIENE C27H40O2 396.6053 396.302830524 (2R,4'S,7'S,8'R,9'S,13'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18'-diene (2R,4'S,7'S,8'R,9'S,13'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18'-diene C[C@H]1[C@H]2[C@H](CC3C4CC=C5C=CCC[C@]5(C)C4CC[C@]23C)O[C@]11CCC(C)CO1 InChI=1S/C27H40O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24H,6,9-16H2,1-4H3/t17?,18-,20?,21?,22?,23-,24-,25-,26-,27+/m0/s1 YEQBGJNMHDZXRG-SXPVLPHSSA-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 Hydrocarbon derivatives Ketals Oxacyclic compounds Oxanes Spirostanes and derivatives Tetrahydrofurans Acetal Aliphatic heteropolycyclic compound Hydrocarbon derivative Ketal Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Spirostane skeleton Steroid Tetrahydrofuran Triterpenoid logp 5.39 ALOGPS logs -7.28 ALOGPS solubility 2.09e-05 g/l ALOGPS logp 5.95 ChemAxon pka_strongest_basic -4 ChemAxon iupac (2R,4'S,7'S,8'R,9'S,13'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18'-diene ChemAxon average_mass 396.6053 ChemAxon mono_mass 396.302830524 ChemAxon smiles C[C@H]1[C@H]2[C@H](CC3C4CC=C5C=CCC[C@]5(C)C4CC[C@]23C)O[C@]11CCC(C)CO1 ChemAxon formula C27H40O2 ChemAxon inchi InChI=1S/C27H40O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24H,6,9-16H2,1-4H3/t17?,18-,20?,21?,22?,23-,24-,25-,26-,27+/m0/s1 ChemAxon inchikey YEQBGJNMHDZXRG-SXPVLPHSSA-N ChemAxon polar_surface_area 18.46 ChemAxon refractivity 119.71 ChemAxon polarizability 48.91 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 73026 Specdb::MsMs 73027 Specdb::MsMs 73028 Specdb::MsMs 132105 Specdb::MsMs 132106 Specdb::MsMs 132107 Specdb::MsMs 3603959 Specdb::MsMs 3603960 Specdb::MsMs 3603961 Specdb::MsMs 3603962 Specdb::MsMs 3603963 Specdb::MsMs 3603964 Fenugreek Type 1 specific Trigonella foenum-graecum 78534