1.0 2016-10-03 18:01:16 UTC 2020-05-07 14:45:07 UTC BMDB0010199 BMDB10199 11b-PGF2a 11-Epi-PGF2a 11-Epi-PGF2alpha 11-Epi-prostaglandin F2a 11beta-PGF2alpha 11beta-Prostaglandin F2alpha 11-Epi-PGF2α 11Β-PGF2α 11b-Prostaglandin F2a 11Β-prostaglandin F2α (5Z,13E,15S)-9alpha,11beta,15-Trihydroxyprosta-5,13-dien-1-Oate (5Z,13E,15S)-9alpha,11beta,15-Trihydroxyprosta-5,13-dien-1-Oic acid (Z)-7-[(1R,2R,3S,5S)-3,5-Dihydroxy-2-[(e,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate (Z)-7-[(1R,2R,3S,5S)-3,5-Dihydroxy-2-[(e,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid 11-Epi-prostaglandin F2alpha 9S,11S,15S-Trihydroxy-5Z,13E-prostadienoate 9S,11S,15S-Trihydroxy-5Z,13E-prostadienoic acid 9alpha,11beta PGF2 Enzaprost F F2 alpha, Prostaglandin Prostaglandin F2 alpha alpha, PGF2 PGF2 PGF2 alpha Prostaglandin F2 9alpha,11beta-PGF2 Dinoprost F2alpha, Prostaglandin Prostaglandin F2alpha Estrofan PGF2alpha 11b-PGF2 11Β-PGF2 11b-PGF2a C20H34O5 354.481 354.240624198 (5Z)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoic acid 11β-prostaglandin F2α CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19-/m0/s1 PXGPLTODNUVGFL-ZWAKLXPCSA-N belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Cyclopentanols Hydrocarbon derivatives Hydroxy fatty acids Long-chain fatty acids Monocarboxylic acids and derivatives Organic oxides Unsaturated fatty acids Alcohol Aliphatic homomonocyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Cyclopentanol Fatty acid Hydrocarbon derivative Hydroxy fatty acid Long-chain fatty acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Prostaglandin skeleton Secondary alcohol Unsaturated fatty acid Aliphatic homomonocyclic compounds Prostaglandins Prostaglandins prostaglandins F Solid logp 3.11 ALOGPS logs -3.48 ALOGPS logp 2.61 ChemAxon pka_strongest_acidic 4.36 ChemAxon pka_strongest_basic -1.6 ChemAxon iupac (5Z)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoic acid ChemAxon average_mass 354.481 ChemAxon mono_mass 354.240624198 ChemAxon smiles CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O ChemAxon formula C20H34O5 ChemAxon inchi InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19-/m0/s1 ChemAxon inchikey PXGPLTODNUVGFL-ZWAKLXPCSA-N ChemAxon polar_surface_area 97.99 ChemAxon refractivity 100.47 ChemAxon polarizability 41.05 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 5 ChemAxon donor_count 4 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::CMs 22671 Specdb::CMs 32112 Specdb::CMs 32113 Specdb::CMs 39414 Specdb::CMs 99946 Specdb::CMs 99947 Specdb::CMs 169751 Specdb::MsMs 316339 Specdb::MsMs 316340 Specdb::MsMs 316341 Specdb::MsMs 362563 Specdb::MsMs 362564 Specdb::MsMs 362565 Specdb::MsMs 2452252 Specdb::MsMs 2452253 Specdb::MsMs 2452254 Specdb::MsMs 2483479 Specdb::MsMs 2483480 Specdb::MsMs 2483481 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 FDB031386 4444409 5280886 27595 C05959