1.0 2020-02-10 19:47:19 UTC 2020-05-05 18:38:47 UTC BMDB0063712 BMDB63712 Malonamide Carboxamidoacetamide Malondiamide Malonic acid diamide Malonic diamide Malonodiamide Malonyldiamide Methane-1,1-dicarboxamide Malonate diamide Malonic diimidate Propanediimidate C3H6N2O2 102.0919 102.042927446 propanediimidic acid propanediimidic acid 108-13-4 OC(=N)CC(O)=N InChI=1S/C3H6N2O2/c4-2(6)1-3(5)7/h1H2,(H2,4,6)(H2,5,7) WRIRWRKPLXCTFD-UHFFFAOYSA-N belongs to the class of organic compounds known as 1,3-dicarbonyl compounds. These are carbonyl compounds with the generic formula O=C(R)C(H)C(R')=O, where R and R' can be any group. Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds 1,3-dicarbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Primary carboxylic acid amides 1,3-dicarbonyl compound Aliphatic acyclic compound Carboxamide group Carboxylic acid derivative Hydrocarbon derivative Organic nitrogen compound Organic oxide Organonitrogen compound Organopnictogen compound Primary carboxylic acid amide Aliphatic acyclic compounds logp -1.51 ALOGPS logs -1.94 ALOGPS logp -5.6 ChemAxon pka_strongest_acidic -2.7 ChemAxon pka_strongest_basic 13.42 ChemAxon iupac propanediimidic acid ChemAxon average_mass 102.0919 ChemAxon mono_mass 102.042927446 ChemAxon smiles OC(=N)CC(O)=N ChemAxon formula C3H6N2O2 ChemAxon inchi InChI=1S/C3H6N2O2/c4-2(6)1-3(5)7/h1H2,(H2,4,6)(H2,5,7) ChemAxon inchikey WRIRWRKPLXCTFD-UHFFFAOYSA-N ChemAxon polar_surface_area 88.16 ChemAxon refractivity 44.51 ChemAxon polarizability 8.83 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 4 ChemAxon physiological_charge 0 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 1181 Specdb::CMs 105350 Specdb::CMs 117420 Specdb::CMs 932334 Specdb::CMs 932335 Specdb::CMs 932336 Specdb::CMs 932337 Specdb::CMs 932338 Specdb::CMs 932339 Specdb::CMs 932340 Specdb::CMs 932341 Specdb::CMs 932342 Specdb::CMs 932343 Specdb::CMs 932344 Specdb::CMs 932345 Specdb::MsMs 1233931 Specdb::MsMs 1233932 Specdb::MsMs 1233933 Specdb::MsMs 1349434 Specdb::MsMs 1349435 Specdb::MsMs 1349436 Specdb::MsMs 3443026 Specdb::MsMs 3443027 Specdb::MsMs 3443028 Specdb::MsMs 3443029 Specdb::MsMs 3443030 Specdb::MsMs 3443031 Specdb::NmrOneD 232698 Specdb::NmrOneD 232699 Specdb::NmrOneD 232700 Specdb::NmrOneD 232701 Specdb::NmrOneD 232702 Specdb::NmrOneD 232703 Specdb::NmrOneD 232704 Specdb::NmrOneD 232705 Specdb::NmrOneD 232706 Specdb::NmrOneD 232707 Specdb::NmrOneD 232708 Specdb::NmrOneD 232709 Specdb::NmrOneD 232710 Specdb::NmrOneD 232711 Specdb::NmrOneD 232712 Specdb::NmrOneD 232713 Specdb::NmrOneD 232714 Specdb::NmrOneD 232715 Specdb::NmrOneD 232716 Specdb::NmrOneD 232717 Blood 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 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 7623 7911 48537