1.0 2016-09-30 23:01:20 UTC 2020-05-11 20:49:03 UTC BMDB0002712 BMDB02712 1,5-Anhydrosorbitol 1,5-Anhydro-D-sorbitol 1,5-Anhydroglucitol 1,5-AG 1,5-anhydro-D-Glucitol 1-Deoxyglucose 1,5-ANHYDROSORBITOL Aceritol Polygalitol 1-Deoxy-D-glucose 1,5-Sorbitan 1-Deoxy-D-glucopyranose C6H12O5 164.1565 164.068473494 (2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol 1,5-anhydroglucitol 154-58-5 OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1 MPCAJMNYNOGXPB-SLPGGIOYSA-N belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn. Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Monosaccharides Dialkyl ethers Hydrocarbon derivatives Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Alcohol Aliphatic heteromonocyclic compound Dialkyl ether Ether Hydrocarbon derivative Monosaccharide Organoheterocyclic compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Aliphatic heteromonocyclic compounds anhydro sugar Solid melting_point 142 - 143 °C logp -2.62 ALOGPS logs 0.80 ALOGPS logp -2.6 ChemAxon pka_strongest_acidic 12.66 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 164.1565 ChemAxon mono_mass 164.068473494 ChemAxon smiles OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O ChemAxon formula C6H12O5 ChemAxon inchi InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1 ChemAxon inchikey MPCAJMNYNOGXPB-SLPGGIOYSA-N ChemAxon polar_surface_area 90.15 ChemAxon refractivity 34.89 ChemAxon polarizability 15.19 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 5 ChemAxon donor_count 4 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 1820 Specdb::MsIr 1821 Specdb::MsIr 1822 Specdb::CMs 823 Specdb::CMs 18462 Specdb::CMs 30411 Specdb::CMs 32005 Specdb::CMs 32274 Specdb::CMs 38466 Specdb::CMs 146355 Specdb::NmrOneD 1901 Specdb::NmrOneD 128868 Specdb::NmrOneD 128869 Specdb::NmrOneD 128870 Specdb::NmrOneD 128871 Specdb::NmrOneD 128872 Specdb::NmrOneD 128873 Specdb::NmrOneD 128874 Specdb::NmrOneD 128875 Specdb::NmrOneD 128876 Specdb::NmrOneD 128877 Specdb::NmrOneD 128878 Specdb::NmrOneD 128879 Specdb::NmrOneD 128880 Specdb::NmrOneD 128881 Specdb::NmrOneD 128882 Specdb::NmrOneD 128883 Specdb::NmrOneD 128884 Specdb::NmrOneD 128885 Specdb::NmrOneD 128886 Specdb::NmrOneD 128887 Specdb::MsMs 2125 Specdb::MsMs 2126 Specdb::MsMs 2127 Specdb::MsMs 306940 Specdb::MsMs 306941 Specdb::MsMs 306942 Specdb::MsMs 350746 Specdb::MsMs 350747 Specdb::MsMs 350748 Specdb::MsMs 438638 Specdb::MsMs 2692442 Specdb::MsMs 2692443 Specdb::MsMs 2692444 Specdb::MsMs 2990357 Specdb::MsMs 2990358 Specdb::MsMs 2990359 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 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 Prostate Tissue 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 FDB023050 58485 64960 C07326 C00052531 16070 1,5-Anhydroglucitol 3775