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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for #
248 -OEChem-09232116193D 20 19 0 0 0 0 0 0 0999 V2000 2.1939 -1.0433 -0.0789 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7298 1.1854 -0.0759 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0675 -0.0354 -0.0069 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1390 -0.4031 0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9577 -0.7166 -1.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3396 -0.4957 0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1121 1.4736 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 0.0350 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1226 -1.4893 0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0434 0.0825 1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8762 -1.7960 -1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8630 -0.4864 -1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0818 -0.3374 -1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4074 0.0152 1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1963 -0.2387 0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2839 -1.5790 0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9585 1.9601 0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3646 1.7831 -0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1013 1.7341 -0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0366 -0.7869 -0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 20 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 M CHG 1 3 1 M END > <PUBCHEM_COMPOUND_CID> 248 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.65 2 -0.57 20 0.5 3 -1.01 4 0.56 5 0.5 6 0.5 7 0.5 8 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 1 3 cation 3 1 2 8 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 000000F800000002 > <PUBCHEM_MMFF94_ENERGY> 23.7341 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.354 > <PUBCHEM_SHAPE_FINGERPRINT> 15310529 11 18410863144130674534 16714656 1 18131634508272209237 18185500 45 17913757581719167110 20096714 4 18189611653125370472 21040471 1 16128389154927202491 24536 1 18187629311048893016 29004967 10 18262241147918027673 5084963 1 18201719513967459923 5943 1 10643065694520503237 > <PUBCHEM_SHAPE_MULTIPOLES> 147.92 2.81 1.26 1.02 0.41 0.42 -0.22 -0.35 0.29 0.04 -0.14 -0.38 -0.25 0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 269.369 > <PUBCHEM_SHAPE_VOLUME> 97 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xad39b7ac>