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 #
158980 -OEChem-12272223013D 21 20 0 1 0 0 0 0 0999 V2000 -2.7540 -0.6432 0.0940 S 0 0 1 0 0 0 0 0 0 0 0 0 2.6468 -1.3791 0.7445 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8324 -0.7341 -1.3977 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2975 0.1364 -0.8213 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2093 1.7457 -0.3161 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0147 -0.3344 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 0.4906 0.4363 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3051 0.3858 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4960 -0.2388 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9785 0.5712 0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0329 -1.2944 0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0261 -0.5896 -0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 0.7184 1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3230 0.5935 1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4102 1.3296 -0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1873 1.5561 -1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0601 2.2771 -0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8572 0.7601 1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9760 0.1646 0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8590 1.5008 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4652 -1.8614 0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 9 1 0 0 0 0 2 21 1 0 0 0 0 4 9 2 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 158980 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 49 26 40 41 35 22 33 42 7 47 19 28 25 17 29 53 9 27 21 48 51 8 39 45 37 4 54 6 20 11 34 36 18 50 46 2 32 44 14 10 12 3 5 31 23 30 24 52 13 38 43 15 16 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 0.11 10 0.19 16 0.36 17 0.36 2 -0.65 21 0.5 3 -0.5 4 -0.57 5 -0.99 7 0.33 8 0.19 9 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 3 2 4 9 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 00026D0400000001 > <PUBCHEM_MMFF94_ENERGY> 5.6838 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.503 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 15051449457355875779 11062470 55 17989209239339956849 12932741 1 17313381283528469833 12932764 1 18341607118510354129 14325111 11 18271807960100118185 14390081 3 13551186697421553863 177051 138 17060336361755267711 20645477 70 17967808302146964443 20651381 32 17821721719723512186 21293036 1 16877666781055136697 3248919 1 18264478645701613787 9939556 21 18343301513410715517 > <PUBCHEM_SHAPE_MULTIPOLES> 187.06 6.49 1.19 0.94 2.25 0.19 0.17 -0.54 0.17 -0.27 0.02 0.23 -0.14 -0.71 > <PUBCHEM_SHAPE_SELFOVERLAP> 334.624 > <PUBCHEM_SHAPE_VOLUME> 121.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for #<Compound:0xabfa31dc>