1.0 2016-09-30 22:52:47 UTC 2020-05-11 19:57:08 UTC BMDB0002215 BMDB02215 4a-Carbinolamine tetrahydrobiopterin (6R)-2-Amino-6-[(1R,2S)-1,2-dihydroxypropyl]-7,8-dihydro-6H-pteridin-4-one (6R)-6-[(1R,2S)-1,2-Dihydroxypropyl]-7,8-dihydro-6H-pterin 6,7-Dihydrobiopterin Q-H2BPT Quinoid-dihydrobiopterin Quinonoid 6,7-dihydrobiopterin 6-[(1R,2S)-1,2-Dihydroxypropyl]-6,7-dihydropterin (6R)-6-(L-erythro-1,2-Dihydroxypropyl)-7,8-dihydro-6H-pterin 1,3,5-Benzenetriol 1,3,5-Trihydroxybenzene 1,3,5-Trihydroxybenzene anhydrate 1,3,5-Trihydroxybenzene anhydrous 1,3,5-Trihydroxybenzene dihydrate 1.3.5-Trihydroxybenzene 4a-Hydroxy-BH4 Phloroglucin Phloroglucinol Phloroglucinol 2-hydrate Phloroglucinol anhydrous Phloroglucinol dihydrate 4a-Carbinolamine tetrahydrobiopterin C9H13N5O3 239.2312 239.101839307 (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-1,4,6,7-tetrahydropteridin-4-one (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-6,7-dihydro-1H-pteridin-4-one 79647-29-3 [H][C@@]1(CN=C2NC(N)=NC(=O)C2=N1)[C@@H](O)[C@H](C)O InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4+,6-/m0/s1 ZHQJVZLJDXWFFX-RPDRRWSUSA-N belongs to the class of organic compounds known as biopterins and derivatives. These are coenzymes containing a 2-amino-pteridine-4-one derivative. They are mainly synthesized in several parts of the body, including the pineal gland. Organic compounds Organoheterocyclic compounds Pteridines and derivatives Pterins and derivatives Biopterins and derivatives 1,2-diols Aminopyrimidines and derivatives Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Organic oxides Organopnictogen compounds Primary amines Pyrimidones Secondary alcohols Vinylogous amides 1,2-diol Alcohol Amine Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Biopterin Heteroaromatic compound Hydrocarbon derivative Imidolactam Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary amine Pyrimidine Pyrimidone Secondary alcohol Vinylogous amide Aromatic heteropolycyclic compounds Solid melting_point 218 - 221 °C logp -1.41 ALOGPS logs -2.22 ALOGPS logp -2 ChemAxon pka_strongest_acidic 7.69 ChemAxon pka_strongest_basic 1.82 ChemAxon iupac (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-1,4,6,7-tetrahydropteridin-4-one ChemAxon average_mass 239.2312 ChemAxon mono_mass 239.101839307 ChemAxon smiles [H][C@@]1(CN=C2NC(N)=NC(=O)C2=N1)[C@@H](O)[C@H](C)O ChemAxon formula C9H13N5O3 ChemAxon inchi InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4+,6-/m0/s1 ChemAxon inchikey ZHQJVZLJDXWFFX-RPDRRWSUSA-N ChemAxon polar_surface_area 132.66 ChemAxon refractivity 57.03 ChemAxon polarizability 22.77 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 8 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::NmrOneD 149220 Specdb::NmrOneD 149221 Specdb::NmrOneD 149222 Specdb::NmrOneD 149223 Specdb::NmrOneD 149224 Specdb::NmrOneD 149225 Specdb::NmrOneD 149226 Specdb::NmrOneD 149227 Specdb::NmrOneD 149228 Specdb::NmrOneD 149229 Specdb::NmrOneD 149230 Specdb::NmrOneD 149231 Specdb::NmrOneD 149232 Specdb::NmrOneD 149233 Specdb::NmrOneD 149234 Specdb::NmrOneD 149235 Specdb::NmrOneD 149236 Specdb::NmrOneD 149237 Specdb::NmrOneD 149238 Specdb::NmrOneD 149239 Specdb::CMs 23612 Specdb::CMs 38321 Specdb::CMs 137790 Specdb::CMs 145524 Specdb::MsMs 28079 Specdb::MsMs 28080 Specdb::MsMs 28081 Specdb::MsMs 34637 Specdb::MsMs 34638 Specdb::MsMs 34639 Specdb::MsMs 2292516 Specdb::MsMs 2292517 Specdb::MsMs 2292518 Specdb::MsMs 2646675 Specdb::MsMs 2646676 Specdb::MsMs 2646677 Epidermis 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 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 Mammary Gland 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 Mammary Gland 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 C00268 FDB022911 DB02562 117564 133246 43120 6552