Toggle navigation
M2MDB
Browse
Metabolite Browse
Protein Browse
Reaction Browse
Pathway Browse
Class Browse
Concentration Browse
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
Sequence Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About M2MDB
Citing M2MDB
Documentation
Statistics
Other Databases
Wishart Research Group
TMIC Wishart Node
Contact Us
compounds
proteins
pathways
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Structural search and advanced query search is temporarily unavailable. We are working to fix this issue. Thank you for your support and patience.
Showing structure for #
189062 -OEChem-10012103573D 26 26 0 1 0 0 0 0 0999 V2000 -1.1613 -0.5902 0.7052 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8081 -2.0984 -0.5277 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4270 -0.6382 1.4185 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.3813 0.4783 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3941 1.6735 1.0073 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3609 0.8454 0.2270 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3116 -0.9268 -0.3934 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1445 -1.0150 0.1268 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9610 0.2215 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5259 0.0949 -1.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5913 1.1773 -0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3705 1.0521 -1.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.4138 0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4645 -0.5922 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1811 0.6933 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0621 -1.6923 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5668 -1.9176 -0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1153 -1.2468 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.0419 -2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1837 2.0679 -1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1898 1.7680 -2.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7678 -1.9422 -1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5432 -2.6403 -0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1076 -1.6849 -0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -0.5469 1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8809 2.5187 1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 14 1 0 0 0 0 2 8 1 0 0 0 0 2 22 1 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 4 13 2 0 0 0 0 5 15 1 0 0 0 0 5 26 1 0 0 0 0 6 15 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 189062 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 17 6 9 11 15 12 13 10 7 8 14 16 5 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.36 10 -0.29 11 -0.15 12 -0.15 13 0.71 14 0.09 15 0.71 16 -0.3 19 0.15 2 -0.68 20 0.15 21 0.15 22 0.4 23 0.15 24 0.15 25 0.5 26 0.5 3 -0.65 4 -0.57 5 -0.65 6 -0.57 7 0.42 8 0.42 9 -0.12 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 3 4 13 anion 3 5 6 15 anion 6 7 8 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0002E28600000001 > <PUBCHEM_MMFF94_ENERGY> 42.159 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.875 > <PUBCHEM_SHAPE_FINGERPRINT> 11086676 242 17313107432029266236 11132069 177 18260264157175895013 11471102 22 17168141269277175692 12138202 97 15554162665943505613 12251169 10 17968096451370444720 12382932 28 18334857212158305617 12696612 119 17967256420281469196 13296909 8 18341610460179377319 13583140 156 16916772011894019754 14178342 30 18187652418200286275 15209294 21 18340198708919685672 15375462 478 18338796835614743567 15775835 57 17775567537388526849 16945 1 18334584550496762591 18186145 218 13110969738182986834 200 152 18265602359787068823 20281407 28 16298380271210312866 20388701 513 17749947760978279613 23382010 3 12319446727779438058 23402539 116 18201993348893520981 23402655 69 11527686179524454482 23557571 272 17560814276732049727 23559900 14 18059017181190668598 25 1 13182754666185218006 2748010 2 17679569052645164158 3060560 45 14333120858435068944 4175511 318 16558746862198002688 568465 68 15285367214338090832 7364860 26 17987245438616801462 81228 2 16589703444500576157 > <PUBCHEM_SHAPE_MULTIPOLES> 294.06 6.51 1.69 1.28 1.12 0.27 -0.26 -1.01 2.73 0.12 -0.15 -0.31 -0.32 -0.51 > <PUBCHEM_SHAPE_SELFOVERLAP> 615.617 > <PUBCHEM_SHAPE_VOLUME> 163.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for #<Compound:0xa22b9704>