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Showing structure for #
892 -OEChem-10231902583D 24 24 0 0 0 0 0 0 0999 V2000 -2.3946 -1.3476 0.3643 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0544 -2.5683 -0.7344 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3803 1.5431 0.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3786 -1.3726 0.3696 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0209 1.8874 -1.2253 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4316 1.4546 0.1107 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2894 -0.6036 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0186 -1.4160 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2490 0.7696 0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2723 -0.6358 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0175 1.5514 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2654 0.7377 0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4703 -0.4973 -1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0269 -1.7933 1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3142 0.6469 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4533 -0.5365 -1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0337 2.5085 0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3347 0.6075 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3969 -2.2140 -0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6840 -3.1461 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1752 1.0241 0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4522 -2.1991 -0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8052 2.3664 -1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4137 2.3178 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 19 1 0 0 0 0 2 8 1 0 0 0 0 2 20 1 0 0 0 0 3 9 1 0 0 0 0 3 21 1 0 0 0 0 4 10 1 0 0 0 0 4 22 1 0 0 0 0 5 11 1 0 0 0 0 5 23 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 892 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.68 10 0.28 11 0.28 12 0.28 19 0.4 2 -0.68 20 0.4 21 0.4 22 0.4 23 0.4 24 0.4 3 -0.68 4 -0.68 5 -0.68 6 -0.68 7 0.28 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 6 7 8 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 0000037C00000001 > <PUBCHEM_MMFF94_ENERGY> 30.9528 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.012 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 12103847851711818155 12524768 44 18192721042165294617 16945 1 18125711542054411040 18185500 45 17763742491510720459 193761 8 18411419509598537738 20588541 1 18050855411761526771 21040471 1 18341330088777361080 2334 1 18411701014634712184 23552423 10 18333454256943760586 241688 4 18335138657033341745 2748010 2 18411419505298250124 5084963 1 17894631452352751839 66348 1 18410855460133579491 > <PUBCHEM_SHAPE_MULTIPOLES> 211.74 2.79 2.45 0.79 0.04 0.54 0.12 -0.15 -0.44 -0.05 0.43 0 -0.13 -0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 425.735 > <PUBCHEM_SHAPE_VOLUME> 122.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xac62350c>