Toggle navigation
BMDB
Browse
Metabolites
Biospecimens
Classes
Pathways
Proteins
Reactions
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Sequence Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
About
About the Bovine Metabolome Database
Citing the BMDB
Wishart Research Group
TMIC Wishart Node
Contact Us
metabolites
pathways
proteins
reactions
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for BMDB0000803 (Beta-N-Acetylglucosamine)
24139 -OEChem-09232116083D 30 30 0 1 0 0 0 0 0999 V2000 1.5536 -1.1549 0.2827 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9387 2.1052 0.3134 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8248 2.4352 -0.4350 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2497 -2.6281 0.2944 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2672 -1.0532 -0.1176 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3136 0.4968 1.1365 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9991 -0.4939 -0.5092 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1443 1.0837 -0.2930 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7093 -0.2805 0.1141 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3069 1.2499 0.1633 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1439 0.0347 -0.2443 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2569 -1.4118 -0.2538 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5692 0.1081 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1907 -0.0840 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3771 -0.4072 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2184 1.2305 -1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8703 -0.2897 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3288 1.3876 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1980 -0.0543 -1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3264 -1.5361 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5841 0.1380 1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1061 0.9793 -0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0162 -0.9067 -1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8844 1.9977 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6702 2.6412 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1142 -3.3545 -0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7848 -1.8241 0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2980 -0.2929 -0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4001 0.2759 -1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3168 -1.4384 -1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 8 1 0 0 0 0 2 24 1 0 0 0 0 3 10 1 0 0 0 0 3 25 1 0 0 0 0 4 12 1 0 0 0 0 4 26 1 0 0 0 0 5 13 1 0 0 0 0 5 27 1 0 0 0 0 6 14 2 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 24139 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 23 31 17 10 21 20 2 26 11 13 19 16 18 6 29 28 30 12 8 14 4 9 24 25 27 15 22 5 3 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.56 10 0.28 11 0.28 12 0.56 13 0.28 14 0.57 15 0.06 2 -0.68 23 0.37 24 0.4 25 0.4 26 0.4 27 0.4 3 -0.68 4 -0.68 5 -0.68 6 -0.57 7 -0.73 8 0.28 9 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 donor 6 1 8 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 00005E4B00000001 > <PUBCHEM_MMFF94_ENERGY> 29.6789 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.96 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18408323284859975671 10967382 1 18410292536224125622 11132069 177 18342450448139403610 11471102 20 18408599283769286348 11680986 33 18265617774244975536 12032990 46 18409733962631616214 124424 183 17894629253577240867 13140716 1 18265330797309709362 13380535 21 17973734858962319924 13690532 89 18410289207545518870 13862211 1 18410004412754695914 14115302 16 18040443217293694638 14251717 144 18411414029610690695 14911166 2 18408887351879557558 14993402 34 18409448089756042078 15848702 151 17775010029090423054 16945 1 18408889533364091574 18175812 5 17531246201273824855 18186145 218 18411422842741157317 18511873 20 18343302591067679262 193761 8 17833551571590646902 200 152 18201991149791131117 20201158 50 18261110755718181275 20510252 161 18272366422097948400 20511035 2 18055071231727075014 20645477 70 18335977657799625935 20671657 1 18191875732472400132 21029758 27 18187093836407589164 21501502 16 18049159161836161790 2334 1 17977667837745544054 23402539 116 18342448210751638406 23402655 69 18339910521225485877 23463225 33 18410012147684386220 23493267 7 17168139005897995465 23557571 272 14764635218074196139 23559900 14 18269562796860692668 2748010 2 18050292758361257030 3286 77 17417802976344026305 43471831 8 18191302676619303762 528886 8 18411412934167261339 53655031 270 18340207401379331889 63268167 104 18341331210090931345 7364860 26 18270398429454822688 > <PUBCHEM_SHAPE_MULTIPOLES> 268.5 6.52 2.06 0.76 1.78 0.13 -0.04 -0.85 0.35 -0.76 -0.04 0.41 0.05 -0.32 > <PUBCHEM_SHAPE_SELFOVERLAP> 535.134 > <PUBCHEM_SHAPE_VOLUME> 155.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0000803 (Beta-N-Acetylglucosamine)
