1.0 2016-09-30 23:27:36 UTC 2020-05-21 16:28:43 UTC BMDB0006927 BMDB06927 4a-Methylzymosterol-4-carboxylic acid 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylic acid 5-Formyl-3-hydroxy-2-methyl-4-pyridinecarboxylic acid 5-Formyl-3-hydroxy-2-methylisonicotinic acid 5-Formyl-3-hydroxy-2-methylpyridine-4-carboxylate 5-Formyl-3-hydroxy-2-methyl-4-pyridinecarboxylate 5-Formyl-3-hydroxy-2-methylisonicotinate 5-Formyl-3-hydroxy-2-methylpyridine-4-carboxylic acid 4alpha-Carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol 4alpha-Methylzymosterol-4-carboxylic acid 4a-Methylzymosterol-4-carboxylate C29H46O3 442.6737 442.344695338 (2S,5S,6S,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2S)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid (2S,5S,6S,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2S)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid 7442-76-4 C[C@@H](CCC=C(C)C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)(C1CC3)C(O)=O InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/t19-,21?,22?,24?,25-,27+,28+,29-/m0/s1 MYWAIWDQTCHPTH-IUGQOUSLSA-N belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids Aryl-aldehydes Azacyclic compounds Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Hydroxypyridines Methylpyridines Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Pyridine carboxaldehydes Vinylogous acids 3-pyridine carboxaldehyde Aldehyde Aromatic heteromonocyclic compound Aryl-aldehyde Azacycle Carboxylic acid Carboxylic acid derivative Heteroaromatic compound Hydrocarbon derivative Hydroxypyridine Methylpyridine Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyridine carboxylic acid Vinylogous acid Aromatic heteromonocyclic compounds methylpyridines monohydroxypyridine pyridinecarbaldehyde Solid logp 6.64 ALOGPS logs -5.31 ALOGPS logp 6.6 ChemAxon pka_strongest_acidic 4.59 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2S,5S,6S,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2S)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid ChemAxon average_mass 442.6737 ChemAxon mono_mass 442.344695338 ChemAxon smiles C[C@@H](CCC=C(C)C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)(C1CC3)C(O)=O ChemAxon formula C29H46O3 ChemAxon inchi InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/t19-,21?,22?,24?,25-,27+,28+,29-/m0/s1 ChemAxon inchikey MYWAIWDQTCHPTH-IUGQOUSLSA-N ChemAxon polar_surface_area 57.53 ChemAxon refractivity 131.79 ChemAxon polarizability 54.54 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Steroid Biosynthesis SMP0087233 Specdb::CMs 22552 Specdb::CMs 39141 Specdb::CMs 172945 Specdb::MsMs 316093 Specdb::MsMs 316094 Specdb::MsMs 316095 Specdb::MsMs 362251 Specdb::MsMs 362252 Specdb::MsMs 362253 Specdb::MsMs 2356461 Specdb::MsMs 2356462 Specdb::MsMs 2356463 Specdb::MsMs 2609561 Specdb::MsMs 2609562 Specdb::MsMs 2609563 FDB024160 389728 C06050 28038 440898 BMDBP01014 Sterol-4-alpha-carboxylate 3-dehydrogenase, decarboxylating Q3ZBE9 NSDHL Enzyme BMDBP02920 Methylsterol monooxygenase 1 A6H7G3 MSMO1 Enzyme