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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for #
648 -OEChem-09032119363D 17 17 0 1 0 0 0 0 0999 V2000 3.0312 -0.0906 0.0703 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 -2.4856 -0.4777 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0592 2.0383 -0.1509 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4476 0.6333 -1.4007 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1190 1.2152 0.7563 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6004 -0.2070 -0.3751 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8424 0.1452 0.8870 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1865 -1.2197 0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9330 -1.3809 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3076 1.0854 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7718 0.2664 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4044 0.3489 1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2612 -1.3648 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9208 -2.0169 0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1360 2.1377 1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4161 -0.3057 -0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6558 -0.0197 -0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 9 2 0 0 0 0 3 10 2 0 0 0 0 4 11 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 648 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 6 3 7 5 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.65 10 0.69 11 0.66 15 0.37 16 0.37 17 0.5 2 -0.57 3 -0.57 4 -0.57 5 -0.73 6 -0.49 7 0.36 8 0.06 9 0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 3 1 4 11 anion 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 5 > <PUBCHEM_CONFORMER_ID> 0000028800000001 > <PUBCHEM_MMFF94_ENERGY> 20.5499 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.694 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 17977666403110253839 10702982 57 18261672562930609974 12138202 97 18343586209570629036 12423570 1 12625797991522146186 12716758 59 18343298137450317986 13024252 1 17313678173032042522 16945 1 18411411838887193298 18185500 45 18187354450279581186 20653085 51 18115327591354820548 21040471 1 18267573633231170633 241688 4 15745849994348475595 29004967 10 16414929650563590954 4369600 1 17701240448219303233 5084963 1 17458343060971134348 528862 383 17900540069137412555 > <PUBCHEM_SHAPE_MULTIPOLES> 192.94 2.76 2 0.98 1.5 0.55 0.04 -0.53 0.47 -1.54 0.13 0.27 0 -0.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 397.524 > <PUBCHEM_SHAPE_VOLUME> 108 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xad3afe14>