1.0 2016-09-30 23:08:38 UTC 2020-05-05 18:40:31 UTC BMDB0004230 BMDB04230 Pyrrole-2-carboxylic acid 2-Pyrrolecarboxylic acid Minaline PCA Pyrrole-2-carboxylate 2-Pyrrolecarboxylate 1H-Pyrrole-2-carboxylic acid 1H-Pyrrole-2-carboxylic acid (9ci) 2-Minaline Minalin PYC 2-Pyrrolecarboxylic acid, monosodium salt Pyrrole-2-carboxylic acid C5H5NO2 111.0987 111.032028409 1H-pyrrole-2-carboxylic acid minalin 634-97-9 OC(=O)C1=CC=CN1 InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8) WRHZVMBBRYBTKZ-UHFFFAOYSA-N belongs to the class of organic compounds known as pyrrole 2-carboxylic acids. These are pyrrole carboxylic acids where the carboxyl group is attached at position C2. Organic compounds Organoheterocyclic compounds Pyrroles Pyrrole carboxylic acids and derivatives Pyrrole 2-carboxylic acids Azacyclic compounds Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Substituted pyrroles Aromatic heteromonocyclic compound Azacycle Carboxylic acid Carboxylic acid derivative Heteroaromatic compound Hydrocarbon derivative Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyrrole-2-carboxylic acid Substituted pyrrole Aromatic heteromonocyclic compounds pyrrolecarboxylic acid Solid logp 0.85 POMONA (1987) logp 0.70 ALOGPS logs 0.17 ALOGPS logp 0.63 ChemAxon pka_strongest_acidic 5.16 ChemAxon iupac 1H-pyrrole-2-carboxylic acid ChemAxon average_mass 111.0987 ChemAxon mono_mass 111.032028409 ChemAxon smiles OC(=O)C1=CC=CN1 ChemAxon formula C5H5NO2 ChemAxon inchi InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8) ChemAxon inchikey WRHZVMBBRYBTKZ-UHFFFAOYSA-N ChemAxon polar_surface_area 53.09 ChemAxon refractivity 27.95 ChemAxon polarizability 10.24 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsIr 2173 Specdb::MsIr 2174 Specdb::MsIr 2175 Specdb::NmrTwoD 1929 Specdb::NmrOneD 1994 Specdb::CMs 988 Specdb::CMs 1054 Specdb::CMs 7345 Specdb::CMs 31515 Specdb::CMs 31516 Specdb::CMs 32213 Specdb::CMs 38735 Specdb::CMs 173813 Specdb::MsMs 2376 Specdb::MsMs 2377 Specdb::MsMs 2378 Specdb::MsMs 6013 Specdb::MsMs 6014 Specdb::MsMs 6015 Specdb::MsMs 6016 Specdb::MsMs 6017 Specdb::MsMs 253065 Specdb::MsMs 253066 Specdb::MsMs 253067 Specdb::MsMs 273006 Specdb::MsMs 273007 Specdb::MsMs 273008 Specdb::MsMs 438364 Specdb::MsMs 438365 Specdb::MsMs 438366 Specdb::MsMs 438367 Specdb::MsMs 438368 Specdb::MsMs 2226785 Specdb::MsMs 2227956 Specdb::MsMs 2229183 Specdb::MsMs 2230257 Specdb::MsMs 2231655 Specdb::MsMs 2232559 Liver 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under corn stover based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 Liver 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under alfalfa hay based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 Mammary Gland 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under corn stover based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 Mammary Gland 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under alfalfa hay based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 FDB023340 12473 11963 DB02543 C05942 36751 C00043859 CPD-478 3787 Kosugi, Yoshio. Pyrrole-2-carboxylic acids and manufacturing methods therefor. Jpn. Kokai Tokkyo Koho (2002), 5 pp.