1.0 2016-09-30 22:37:37 UTC 2020-05-11 22:28:59 UTC BMDB0000857 BMDB00857 Pimelic acid 1,5-Pentanedicarboxylic acid 6-Carboxyhexanoic acid Heptanedioic acid Pimelate 6-Carboxyhexanoate 1,5-Pentanedicarboxylate Heptanedioate Acid, pimelic Acids, pimelic Pimelic acids 1,7-Heptanedioate 1,7-Heptanedioic acid Heptandioate Heptandioic acid Heptane-1,7-dioate Heptane-1,7-dioic acid Pilerate Pileric acid C7H12O4 160.1678 160.073558872 heptanedioic acid pimelic acid 111-16-0 OC(=O)CCCCCC(O)=O InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) WLJVNTCWHIRURA-UHFFFAOYSA-N belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Aliphatic acyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Hydrocarbon derivative Medium-chain fatty acid Organic oxide Organic oxygen compound Organooxygen compound Aliphatic acyclic compounds Dicarboxylic acids Dicarboxylic acids alpha,omega-dicarboxylic acid Solid melting_point 103 - 106 °C water_solubility 50.0 mg/mL logp 0.61 HANSCH,C ET AL. (1995) logp 0.51 ALOGPS logs -1.08 ALOGPS logp 0.94 ChemAxon pka_strongest_acidic 4.05 ChemAxon iupac heptanedioic acid ChemAxon average_mass 160.1678 ChemAxon mono_mass 160.073558872 ChemAxon smiles OC(=O)CCCCCC(O)=O ChemAxon formula C7H12O4 ChemAxon inchi InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) ChemAxon inchikey WLJVNTCWHIRURA-UHFFFAOYSA-N ChemAxon polar_surface_area 74.6 ChemAxon refractivity 37.34 ChemAxon polarizability 16.31 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 657 Specdb::CMs 8381 Specdb::CMs 27642 Specdb::CMs 30123 Specdb::CMs 30566 Specdb::CMs 32190 Specdb::CMs 37808 Specdb::CMs 146053 Specdb::CMs 1080358 Specdb::CMs 1080359 Specdb::CMs 1080361 Specdb::MsIr 911 Specdb::MsIr 912 Specdb::MsIr 913 Specdb::MsMs 1205 Specdb::MsMs 1206 Specdb::MsMs 1207 Specdb::MsMs 4728 Specdb::MsMs 4729 Specdb::MsMs 4730 Specdb::MsMs 4731 Specdb::MsMs 4732 Specdb::MsMs 4733 Specdb::MsMs 259398 Specdb::MsMs 259399 Specdb::MsMs 259400 Specdb::MsMs 279336 Specdb::MsMs 279337 Specdb::MsMs 279338 Specdb::MsMs 438310 Specdb::MsMs 438311 Specdb::MsMs 438312 Specdb::MsMs 438313 Specdb::MsMs 438314 Specdb::MsMs 2237835 Specdb::MsMs 2239758 Specdb::MsMs 2240578 Specdb::MsMs 2242608 Specdb::MsMs 2243224 Specdb::NmrTwoD 1511 Specdb::NmrOneD 1569 Specdb::NmrOneD 145610 Specdb::NmrOneD 145611 Specdb::NmrOneD 145612 Specdb::NmrOneD 145613 Specdb::NmrOneD 145614 Specdb::NmrOneD 145615 Specdb::NmrOneD 145616 Specdb::NmrOneD 145617 Specdb::NmrOneD 145618 Specdb::NmrOneD 145619 Specdb::NmrOneD 145620 Specdb::NmrOneD 145621 Specdb::NmrOneD 145622 Specdb::NmrOneD 145623 Specdb::NmrOneD 145624 Specdb::NmrOneD 145625 Specdb::NmrOneD 145626 Specdb::NmrOneD 145627 Specdb::NmrOneD 145628 Specdb::NmrOneD 145629 Ruminal Fluid Samples collected from 16 multiparous Holstein cows Sun HZ, Wang DM, Wang B, Wang JK, Liu HY, Guan le L, Liu JX: Metabolomics of four biofluids from dairy cows: potential biomarkers for milk production and quality. J Proteome Res. 2015 Feb 6;14(2):1287-98. doi: 10.1021/pr501305g. Epub 2015 Jan 28. 25599412 FDB022283 DB01856 385 376 C02656 30531 C00001199 Pimelic_acid CPD-205 3280 Murib, Jawad H.; Kahn, John H. Production of pimelic acid by carbonylation of e-caprolactone using excess water. U.S. (1989), 3 pp.