1.0 2010-04-08 22:09:49 UTC 2019-11-26 03:05:24 UTC FDB011780 Lycopersiconolide Constituent of tomato roots. Lycopersiconolide is found in garden tomato. 3b,16b,20S-Trihydroxy-5a-pregnane-20-carboxylic acid 22,16-lactone 3b,20S-Dihydroxy-5a-pregnane-20,16b-carbolactone C22H34O4 362.503 362.245709576 7,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-one 7,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-one 110612-29-8 CC1(O)C2C(CC3C4CCC5CC(O)CCC5(C)C4CCC23C)OC1=O InChI=1S/C22H34O4/c1-20-8-6-13(23)10-12(20)4-5-14-15(20)7-9-21(2)16(14)11-17-18(21)22(3,25)19(24)26-17/h12-18,23,25H,4-11H2,1-3H3 OCPGSVYCKLXPSO-UHFFFAOYSA-N belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. Steroid lactones Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Aliphatic heteropolycyclic compounds 3-hydroxysteroids Carbonyl compounds Carboxylic acid esters Cyclic alcohols and derivatives Gamma butyrolactones Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Secondary alcohols Tertiary alcohols Tetrahydrofurans 20-hydroxysteroid 3-hydroxysteroid Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Gamma butyrolactone Hydrocarbon derivative Hydroxysteroid Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Secondary alcohol Steroid lactone Tertiary alcohol Tetrahydrofuran logp 3.17 ALOGPS logs -4.35 ALOGPS solubility 1.60e-02 g/l ALOGPS melting_point Mp 295-297° logp 2.8 ChemAxon pka_strongest_acidic 12.27 ChemAxon pka_strongest_basic -1.4 ChemAxon iupac 7,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-one ChemAxon average_mass 362.503 ChemAxon mono_mass 362.245709576 ChemAxon smiles CC1(O)C2C(CC3C4CCC5CC(O)CCC5(C)C4CCC23C)OC1=O ChemAxon formula C22H34O4 ChemAxon inchi InChI=1S/C22H34O4/c1-20-8-6-13(23)10-12(20)4-5-14-15(20)7-9-21(2)16(14)11-17-18(21)22(3,25)19(24)26-17/h12-18,23,25H,4-11H2,1-3H3 ChemAxon inchikey OCPGSVYCKLXPSO-UHFFFAOYSA-N ChemAxon polar_surface_area 66.76 ChemAxon refractivity 98.14 ChemAxon polarizability 41.26 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22287 Specdb::CMs 43434 Specdb::CMs 159253 Specdb::MsMs 104739 Specdb::MsMs 104740 Specdb::MsMs 104741 Specdb::MsMs 171075 Specdb::MsMs 171076 Specdb::MsMs 171077 Specdb::MsMs 2356791 Specdb::MsMs 2356792 Specdb::MsMs 2356793 Specdb::MsMs 2609651 Specdb::MsMs 2609652 Specdb::MsMs 2609653 HMDB33677 #<Reference:0x000055ce317dd8b8> Garden tomato Type 1 specific Solanum lycopersicum 4081