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 #
189122 -OEChem-09032120083D 39 38 0 1 0 0 0 0 0999 V2000 1.7016 2.0632 0.2090 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5246 -0.6306 -2.1721 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8661 -1.6299 1.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6135 0.1956 2.2798 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8617 1.3649 0.7912 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8254 0.3488 0.7376 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3429 -1.2416 1.2997 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2865 4.6006 0.0349 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2086 -0.5063 -0.2621 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3630 -0.9791 -0.5696 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3447 -1.2369 -0.7171 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9303 -0.7577 -0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -0.4316 -0.9279 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5943 -0.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1268 -0.8854 0.2109 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4097 -0.6004 -0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4724 1.0079 -1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1099 -1.1715 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2625 0.3409 1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4956 -1.8655 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3213 -0.9101 0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0573 3.5785 -0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9036 -1.6260 -1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0491 0.1274 -1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9832 -0.9832 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4640 -1.5170 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5621 0.2555 0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0391 -1.7794 0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2236 -0.4642 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4008 1.0307 -1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6931 1.4653 -1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1501 -1.1462 0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3161 -1.7890 -1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4573 -0.8482 -1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1168 -2.2535 -0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1634 -2.6842 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6935 0.9963 2.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0668 3.5716 -1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 0.9505 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 22 1 0 0 0 0 2 16 2 0 0 0 0 3 18 2 0 0 0 0 4 19 1 0 0 0 0 4 37 1 0 0 0 0 5 19 2 0 0 0 0 6 21 1 0 0 0 0 6 39 1 0 0 0 0 7 21 2 0 0 0 0 8 22 2 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 19 1 0 0 0 0 15 28 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 22 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 189122 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 30 62 32 35 18 26 17 38 68 40 16 28 19 37 13 29 61 57 66 39 51 43 27 58 72 74 70 47 7 46 23 25 14 52 41 55 54 8 5 21 34 6 60 42 64 22 31 50 9 73 59 15 24 48 53 63 45 36 12 69 11 20 3 33 67 2 71 44 65 56 10 49 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.37 10 -0.99 11 -0.73 13 0.36 14 0.06 15 0.33 16 0.57 17 0.23 18 0.57 19 0.66 2 -0.57 20 0.36 21 0.66 22 0.65 29 0.37 3 -0.57 32 0.36 33 0.36 34 0.37 37 0.5 38 0.06 39 0.5 4 -0.65 5 -0.57 6 -0.65 7 -0.57 8 -0.57 9 -0.73 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 10 cation 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 4 5 19 anion 3 6 7 21 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 4 > <PUBCHEM_CONFORMER_ID> 0002E2C200000001 > <PUBCHEM_MMFF94_ENERGY> 27.6061 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.017 > <PUBCHEM_SHAPE_FINGERPRINT> 11089746 13 18335137571387641821 11405975 8 18336552728235451219 11545043 162 17240479204705168149 12236239 1 18059855051963848391 12403259 118 18130794451919961781 12507557 5 18271529715461189961 12596602 18 18130786737716223555 12616971 3 18271822228603922361 13257819 101 14117513216924168976 13590594 115 18337114470860320992 13899415 154 18408328800505384284 14466204 15 18265897956383944921 14528608 73 9151168749073785918 14739800 52 17415836040205100297 14849402 71 18263369247033482644 15048467 5 17131825474407492522 15238133 3 18338529559599485997 15527383 91 18333168379462047951 17138139 8 12108365818057658385 17980427 26 17981316004869456556 1813 80 18341621369523072622 18785283 64 18116153453489352244 20281389 69 16486968488295305722 21033648 29 17559372704891546907 21041028 32 18409725141148936628 21304253 13 18342172263735655512 21521721 280 17676497159466032626 23622692 88 18131066047722987774 25147074 1 17915731183837845663 5104073 3 18264219165648279515 59755656 215 9727640530984905938 67856867 119 18271805787057864241 7495541 125 16298392365891284582 > <PUBCHEM_SHAPE_MULTIPOLES> 400.57 14.67 3.09 1.43 10.74 5.55 -0.1 -5.02 -6.26 -4.65 0.1 0.88 -0.14 -1.44 > <PUBCHEM_SHAPE_SELFOVERLAP> 771.517 > <PUBCHEM_SHAPE_VOLUME> 242.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for #<Compound:0xa87b77f0>
