1.0 2016-10-03 18:21:45 UTC 2020-05-11 20:42:30 UTC BMDB0011617 BMDB11617 Adenosine 2'-phosphate Adenosine 2'-phosphoric acid {[(2S,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}phosphonate C10H14N5O7P 347.224 347.063084809 {[(2S,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid [(2S,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyphosphonic acid [H][C@]1(CO)O[C@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(OP(O)(O)=O)[C@]1([H])O InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10+/m1/s1 QDFHPFSBQFLLSW-CRKDRTNXSA-N belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups. Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Pentose phosphates 6-aminopurines Aminopyrimidines and derivatives Azacyclic compounds Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Monoalkyl phosphates N-substituted imidazoles Organic oxides Organopnictogen compounds Oxacyclic compounds Primary alcohols Primary amines Secondary alcohols Tetrahydrofurans 6-aminopurine Alcohol Alkyl phosphate Amine Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Azole Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Imidazole Imidazopyrimidine Imidolactam Monoalkyl phosphate N-glycosyl compound N-substituted imidazole Organic nitrogen compound Organic oxide Organic phosphoric acid derivative Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Pentose phosphate Phosphoric acid ester Primary alcohol Primary amine Purine Pyrimidine Secondary alcohol Tetrahydrofuran Aromatic heteropolycyclic compounds Solid logp -3.13 ALOGPS logs -2.00 ALOGPS logp -5 ChemAxon pka_strongest_acidic 0.68 ChemAxon pka_strongest_basic 3.91 ChemAxon iupac {[(2S,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid ChemAxon average_mass 347.224 ChemAxon mono_mass 347.063084809 ChemAxon smiles [H][C@]1(CO)O[C@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(OP(O)(O)=O)[C@]1([H])O ChemAxon formula C10H14N5O7P ChemAxon inchi InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10+/m1/s1 ChemAxon inchikey QDFHPFSBQFLLSW-CRKDRTNXSA-N ChemAxon polar_surface_area 186.07 ChemAxon refractivity 74.07 ChemAxon polarizability 29.17 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 10 ChemAxon donor_count 5 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1280974 Specdb::MsMs 1280975 Specdb::MsMs 1280976 Specdb::MsMs 1395850 Specdb::MsMs 1395851 Specdb::MsMs 1395852 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