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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 $$$$
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Structure for #<Compound:0xae618e0c>
