1.0 2016-09-30 23:05:19 UTC 2020-04-22 15:12:30 UTC BMDB0003559 BMDB03559 Gibberellin A3 Gibberellic acid Gibberellin Gibberellate (1R,2R,5S,8S,9S,10R,11R,12S)-5,12-Dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1,.0,.0,]heptadec-13-ene-9-carboxylate C19H22O6 346.379 346.141638428 (1R,2R,5S,8S,9S,10R,11R,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-13-ene-9-carboxylic acid (1R,2R,5S,8S,9S,10R,11R,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-13-ene-9-carboxylic acid 77-06-5 [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@]([H])(C(O)=O)[C@]1([H])[C@@]3(C)C(=O)O[C@]21C=C[C@]3([H])O InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16+,17+,18+,19-/m1/s1 IXORZMNAPKEEDV-SNTJWBGVSA-N belongs to the class of organic compounds known as c19-gibberellin 6-carboxylic acids. These are c19-gibberellins with a carboxyl group at the 6-position. Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids C19-gibberellin 6-carboxylic acids Carbonyl compounds Carboxylic acid esters Carboxylic acids Cyclic alcohols and derivatives Dicarboxylic acids and derivatives Diterpene lactones Gamma butyrolactones Hydrocarbon derivatives Organic oxides Oxacyclic compounds Secondary alcohols Tertiary alcohols Tetrahydrofurans 20-norgibberellane-6-carboxylic acid Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Dicarboxylic acid or derivatives Diterpene lactone Gamma butyrolactone Hydrocarbon derivative Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Secondary alcohol Tertiary alcohol Tetrahydrofuran Aliphatic heteropolycyclic compounds Solid logp 0.66 ALOGPS logs -2.25 ALOGPS logp 0.35 ChemAxon pka_strongest_acidic 4.16 ChemAxon pka_strongest_basic -0.9 ChemAxon iupac (1R,2R,5S,8S,9S,10R,11R,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-13-ene-9-carboxylic acid ChemAxon average_mass 346.379 ChemAxon mono_mass 346.141638428 ChemAxon smiles [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@]([H])(C(O)=O)[C@]1([H])[C@@]3(C)C(=O)O[C@]21C=C[C@]3([H])O ChemAxon formula C19H22O6 ChemAxon inchi InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16+,17+,18+,19-/m1/s1 ChemAxon inchikey IXORZMNAPKEEDV-SNTJWBGVSA-N ChemAxon polar_surface_area 104.06 ChemAxon refractivity 86.42 ChemAxon polarizability 73.64 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 5 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1308973 Specdb::MsMs 1308974 Specdb::MsMs 1308975 Specdb::MsMs 1423474 Specdb::MsMs 1423475 Specdb::MsMs 1423476 C01699 9819600 95296 C00000003 Gibberellic acid Lischewski, Manfred; Adam, Guenter. Gibberellin compounds. Ger. (East) (1979), 10 pp.