1.0 2020-05-06 19:43:47 UTC 2020-05-07 14:45:19 UTC BMDB0109722 d-Glucoheptose Glycero-galacto-heptose, (D-glycero-L-galacto)-isomer Glycero-galacto-heptose C7H14O7 210.1819 210.073952802 2,3,4,5,6,7-hexahydroxyheptanal D-glycero-D-gulo-heptose OCC(O)C(O)C(O)C(O)C(O)C=O InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h1,3-7,9-14H,2H2 YPZMPEPLWKRVLD-UHFFFAOYSA-N belongs to the class of organic compounds known as heptoses. These are monosaccharides in which the sugar unit is a seven-carbon containing moeity. Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Heptoses Alpha-hydroxyaldehydes Beta-hydroxy aldehydes Hydrocarbon derivatives Medium-chain aldehydes Organic oxides Polyols Primary alcohols Secondary alcohols Alcohol Aldehyde Aliphatic acyclic compound Alpha-hydroxyaldehyde Beta-hydroxy aldehyde Carbonyl group Heptose monosaccharide Hydrocarbon derivative Medium-chain aldehyde Organic oxide Polyol Primary alcohol Secondary alcohol Aliphatic acyclic compounds logp -2.51 ALOGPS logs -0.01 ALOGPS logp -4.2 ChemAxon pka_strongest_acidic 12.19 ChemAxon pka_strongest_basic -3 ChemAxon iupac 2,3,4,5,6,7-hexahydroxyheptanal ChemAxon average_mass 210.1819 ChemAxon mono_mass 210.073952802 ChemAxon smiles OCC(O)C(O)C(O)C(O)C(O)C=O ChemAxon formula C7H14O7 ChemAxon inchi InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h1,3-7,9-14H,2H2 ChemAxon inchikey YPZMPEPLWKRVLD-UHFFFAOYSA-N ChemAxon polar_surface_area 138.45 ChemAxon refractivity 43.31 ChemAxon polarizability 19.09 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 7 ChemAxon donor_count 6 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::MsMs 58464 Specdb::MsMs 58465 Specdb::MsMs 58466 Specdb::MsMs 114405 Specdb::MsMs 114406 Specdb::MsMs 114407 Specdb::MsMs 3438163 Specdb::MsMs 3438164 Specdb::MsMs 3438165 Specdb::MsMs 3438166 Specdb::MsMs 3438167 Specdb::MsMs 3438168 Specdb::CMs 106122 Specdb::CMs 118280 Specdb::CMs 129218 Specdb::CMs 908897 Specdb::CMs 908898 Specdb::CMs 908899 Specdb::CMs 908900 Specdb::CMs 908901 Specdb::CMs 908902 Specdb::CMs 908903 Specdb::CMs 908904 Specdb::CMs 908905 Specdb::CMs 908906 Specdb::CMs 908907 Specdb::CMs 908908 Specdb::CMs 908909 Specdb::CMs 908910 Specdb::CMs 908911 Specdb::CMs 908912 Specdb::CMs 908913 Specdb::CMs 908914 Specdb::CMs 908915 Specdb::CMs 908916 Specdb::CMs 908917 Specdb::CMs 908918 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 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 190430 FDB006447 219662 C00053127