1.0 2016-09-30 22:34:07 UTC 2020-05-05 18:39:51 UTC BMDB0000640 BMDB00640 Glucosan 1,6-Anhydro-beta-D-glucose 1,6-Anhydro-beta-glucopyranose 1,6-Anhydroglucose Glucosan Leucoglucosan 1,6-Anhydro-b-D-glucose 1,6-Anhydro-β-D-glucose 1,6-Anhydro-b-glucopyranose 1,6-Anhydro-β-glucopyranose 1,6-Anhydro-b-D-glucopyranose 1,6-Anhydro-beta-D-glucopyranose 1,6-Anhydro-beta-delta-glucopyranose 1,6-Anhydro-beta-delta-glucose 1,6-Anhydro-D-glucose 1,6-Anhydro-delta-glucose 6,8-Dioxabicyclo[3.2.1]octane b-D-glucopyranose deriv. 6,8-Dioxabicyclo[3.2.1]octane b-delta-glucopyranose deriv. Anhydro-D-mannosan Anhydro-delta-mannosan L-Glucosan C6H10O5 162.1406 162.05282343 (1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol levoglucosan 498-07-7 [H][C@@]12OC[C@@H](O1)[C@@H](O)[C@H](O)[C@H]2O InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1 TWNIBLMWSKIRAT-VFUOTHLCSA-N belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. Organic compounds Organoheterocyclic compounds Oxepanes Oxepanes 1,3-dioxolanes Acetals Hydrocarbon derivatives Monosaccharides Oxacyclic compounds Oxanes Polyols Secondary alcohols Acetal Alcohol Aliphatic heteropolycyclic compound Hydrocarbon derivative Meta-dioxolane Monosaccharide Organic oxygen compound Organooxygen compound Oxacycle Oxane Oxepane Polyol Secondary alcohol Aliphatic heteropolycyclic compounds anhydrohexose Solid logp -2.18 ALOGPS logs 0.99 ALOGPS logp -1.8 ChemAxon pka_strongest_acidic 12.21 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac (1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol ChemAxon average_mass 162.1406 ChemAxon mono_mass 162.05282343 ChemAxon smiles [H][C@@]12OC[C@@H](O1)[C@@H](O)[C@H](O)[C@H]2O ChemAxon formula C6H10O5 ChemAxon inchi InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1 ChemAxon inchikey TWNIBLMWSKIRAT-VFUOTHLCSA-N ChemAxon polar_surface_area 79.15 ChemAxon refractivity 32.41 ChemAxon polarizability 14.13 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 5 ChemAxon donor_count 3 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::MsIr 703 Specdb::MsIr 704 Specdb::MsIr 705 Specdb::NmrTwoD 1396 Specdb::NmrOneD 1451 Specdb::NmrOneD 5093 Specdb::NmrOneD 5094 Specdb::NmrOneD 144610 Specdb::NmrOneD 144611 Specdb::NmrOneD 144612 Specdb::NmrOneD 144613 Specdb::NmrOneD 144614 Specdb::NmrOneD 144615 Specdb::NmrOneD 144616 Specdb::NmrOneD 144617 Specdb::NmrOneD 144618 Specdb::NmrOneD 144619 Specdb::NmrOneD 144620 Specdb::NmrOneD 144621 Specdb::NmrOneD 144622 Specdb::NmrOneD 144623 Specdb::NmrOneD 144624 Specdb::NmrOneD 144625 Specdb::NmrOneD 144626 Specdb::NmrOneD 144627 Specdb::NmrOneD 144628 Specdb::NmrOneD 144629 Specdb::CMs 584 Specdb::CMs 3214 Specdb::CMs 30148 Specdb::CMs 30412 Specdb::CMs 37668 Specdb::CMs 170684 Specdb::CMs 1071099 Specdb::CMs 1071101 Specdb::CMs 1071103 Specdb::CMs 1071105 Specdb::CMs 1071106 Specdb::CMs 1071108 Specdb::CMs 1071110 Specdb::CMs 1071112 Specdb::CMs 1071114 Specdb::CMs 1071115 Specdb::CMs 1071117 Specdb::CMs 1071119 Specdb::CMs 1071121 Specdb::MsMs 876 Specdb::MsMs 877 Specdb::MsMs 878 Specdb::MsMs 4281 Specdb::MsMs 4282 Specdb::MsMs 179688 Specdb::MsMs 179689 Specdb::MsMs 179690 Specdb::MsMs 182022 Specdb::MsMs 182023 Specdb::MsMs 182024 Specdb::MsMs 439244 Specdb::MsMs 448144 Specdb::MsMs 2233838 Specdb::MsMs 2235090 Specdb::MsMs 2252691 Specdb::MsMs 2253780 Specdb::MsMs 2254736 Specdb::MsMs 2255850 Specdb::MsMs 2256670 Specdb::MsMs 2257904 Specdb::MsMs 2258701 Specdb::MsMs 2259890 Specdb::MsMs 2342121 Specdb::MsMs 2342122 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 FDB112163 9587432 2724705 30997 C00007411 CPD-12923 Levoglucosan 5613 Tanaka, Choji. Anhydrosugars. I. Constitutions of anhydrosugars. Memoirs of the College of Science, University of Kyoto, Series A (1930), 13 239-53.