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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for #
447347 -OEChem-10201902043D 20 20 0 1 0 0 0 0 0999 V2000 0.3618 -1.0644 -0.5652 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3694 2.2620 0.5617 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9163 0.8003 -1.1734 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1610 -2.0048 0.9625 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0811 -0.3229 -0.4529 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3233 0.8527 0.6308 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7773 0.2749 -0.2439 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5552 0.1816 0.0575 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0281 -1.2194 -0.2162 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1330 0.2402 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1947 0.5521 1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8733 0.8216 -1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4146 0.2216 0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5506 -1.7124 -1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1138 -0.3830 1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4695 1.2444 0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4816 2.6013 0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2331 0.6103 -1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1440 -2.9371 0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7680 -1.2125 -0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 6 1 0 0 0 0 2 17 1 0 0 0 0 3 8 1 0 0 0 0 3 18 1 0 0 0 0 4 9 1 0 0 0 0 4 19 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 10 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 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 447347 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 2 5 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.56 10 0.28 17 0.4 18 0.4 19 0.4 2 -0.68 20 0.4 3 -0.68 4 -0.68 5 -0.68 6 0.28 7 0.28 8 0.28 9 0.56 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 5 1 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 0006D37300000001 > <PUBCHEM_MMFF94_ENERGY> 24.0329 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.803 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 17822308884881760103 12716758 59 18334846212931612122 13024252 1 13479140089904642332 137420 1 8522131987876703771 15310529 11 16877662348796664824 16945 1 18129648695561632180 20653085 51 17386291986857280900 21040471 1 18337669698477653692 23235685 24 18339925909207083561 23552423 10 18261957461381357966 2748010 2 18198900503666700548 29004967 10 18126287686337217898 369184 2 17167861967595978272 > <PUBCHEM_SHAPE_MULTIPOLES> 176.45 2.82 1.76 0.91 2.29 0.21 -0.02 -0.36 -0.43 -0.72 0.41 -0.24 -0.02 0.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 352.154 > <PUBCHEM_SHAPE_VOLUME> 104.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0x770a844>