1.0 2016-09-30 23:10:50 UTC 2020-05-11 20:40:58 UTC BMDB0004827 BMDB04827 Proline betaine (S)-2-Carboxylato-1,1-dimethylpyrrolidinium N,N-Dimethyl-L-proline Stachydrine L-Proline betaine (2S)-2-Carboxy-1,1-dimethylpyrrolidinium (S)-2-Carboxy-1,1-dimethylpyrrolidinium Homostachydrine Prestwick-08g03 Dimethylproline Stachydrine chloride Stachydrine chloride, (S)-isomer Stachydrine, (+-)-isomer Proline betaine C7H13NO2 143.1836 143.094628665 (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate stachydrine 471-87-4 C[N+]1(C)CCC[C@H]1C([O-])=O InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 CMUNUTVVOOHQPW-LURJTMIESA-N belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Proline and derivatives Amines Azacyclic compounds Carbonyl compounds Carboxylic acid salts Carboxylic acids Hydrocarbon derivatives L-alpha-amino acids Monocarboxylic acids and derivatives N-alkylpyrrolidines Organic oxides Organic salts Organopnictogen compounds Pyrrolidine carboxylic acids Tetraalkylammonium salts Aliphatic heteromonocyclic compound Alpha-amino acid Amine Azacycle Carbonyl group Carboxylic acid Carboxylic acid salt Hydrocarbon derivative L-alpha-amino acid Monocarboxylic acid or derivatives N-alkylpyrrolidine Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Proline or derivatives Pyrrolidine Pyrrolidine carboxylic acid Pyrrolidine carboxylic acid or derivatives Quaternary ammonium salt Tetraalkylammonium salt Aliphatic heteromonocyclic compounds N-methyl-L-alpha-amino acid Pyrrolidine alkaloids alkaloid amino-acid betaine Solid logp -2.24 ALOGPS logs -2.47 ALOGPS logp -3.9 ChemAxon pka_strongest_acidic 2.26 ChemAxon iupac (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate ChemAxon average_mass 143.1836 ChemAxon mono_mass 143.094628665 ChemAxon smiles C[N+]1(C)CCC[C@H]1C([O-])=O ChemAxon formula C7H13NO2 ChemAxon inchi InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 ChemAxon inchikey CMUNUTVVOOHQPW-LURJTMIESA-N ChemAxon polar_surface_area 40.13 ChemAxon refractivity 60.11 ChemAxon polarizability 15.05 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 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 2260 Specdb::MsIr 2261 Specdb::CMs 5965 Specdb::CMs 148675 Specdb::MsMs 319468 Specdb::MsMs 319469 Specdb::MsMs 319470 Specdb::MsMs 366598 Specdb::MsMs 366599 Specdb::MsMs 366600 Specdb::MsMs 2244477 Specdb::MsMs 2691659 Specdb::MsMs 2691660 Specdb::MsMs 2691661 Specdb::MsMs 2991107 Specdb::MsMs 2991108 Specdb::MsMs 2991109 Specdb::NmrOneD 54682 Specdb::NmrOneD 54683 Specdb::NmrOneD 54684 Specdb::NmrOneD 54685 Specdb::NmrOneD 54686 Specdb::NmrOneD 54687 Specdb::NmrOneD 54688 Specdb::NmrOneD 54689 Specdb::NmrOneD 54690 Specdb::NmrOneD 54691 Specdb::NmrOneD 54692 Specdb::NmrOneD 54693 Specdb::NmrOneD 54694 Specdb::NmrOneD 54695 Specdb::NmrOneD 54696 Specdb::NmrOneD 54697 Specdb::NmrOneD 54698 Specdb::NmrOneD 54699 Specdb::NmrOneD 54700 Specdb::NmrOneD 54701 Liver Metabolomics analysis was performed using GC-MS/LC-MS in multiparous Holstein dairy cows Shahzad K, Lopreiato V, Liang Y, Trevisi E, Osorio JS, Xu C, Loor JJ: Hepatic metabolomics and transcriptomics to study susceptibility to ketosis in response to prepartal nutritional management. J Anim Sci Biotechnol. 2019 Dec 18;10:96. doi: 10.1186/s40104-019-0404-z. eCollection 2019. 31867104 Liver Metabolomics analysis was performed using GC-MS/LC-MS in multiparous Holstein dairy cows Shahzad K, Lopreiato V, Liang Y, Trevisi E, Osorio JS, Xu C, Loor JJ: Hepatic metabolomics and transcriptomics to study susceptibility to ketosis in response to prepartal nutritional management. J Anim Sci Biotechnol. 2019 Dec 18;10:96. doi: 10.1186/s40104-019-0404-z. eCollection 2019. 31867104 Placenta Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 FDB000463 103115 35280 115244 DB04284 C10172 C00002074 CPD-821 7089