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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB012197 (Ethyl benzoate)
7165 -OEChem-10042217573D 21 21 0 0 0 0 0 0 0999 V2000 1.7615 -0.2932 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1871 1.9359 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5072 0.2582 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1501 0.0548 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5657 1.1668 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7649 -1.1127 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8648 0.7403 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8817 0.7046 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0810 -1.5749 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1393 -0.6662 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9764 -1.2136 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3771 0.6459 -0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3762 0.6461 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 2.2389 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0269 -1.8566 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7060 1.4119 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2825 -2.6422 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0456 -0.9841 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7450 -1.8237 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7459 -1.8238 -0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1640 -1.0261 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 2 7 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 6 9 2 0 0 0 0 6 15 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 21 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7165 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 3 2 5 6 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.43 10 -0.15 14 0.15 15 0.15 16 0.15 17 0.15 2 -0.57 21 0.15 3 0.09 4 0.28 5 -0.15 6 -0.15 7 0.63 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 2 acceptor 6 3 5 6 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 00001BFD00000001 > <PUBCHEM_MMFF94_ENERGY> 25.3706 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 71 18267044833069122436 11769659 78 18340763840130820311 12032990 46 18410298007796416778 12932764 1 17559397061492917284 13024252 1 15430038747282217977 13690532 89 18410571782144640103 14144814 61 18410573985325609074 14325111 11 18410575097595615968 14577589 140 18060698377244956078 16945 1 18410856551424368871 18186145 218 11746937547478702878 18511873 20 18412266120841122657 20201158 50 18343303651898500510 207724 885 18334298651661603793 20871998 184 18129947891863920599 21501502 16 18268434696933328333 22485316 2 18408881815872434578 23402539 116 17988635273555258501 23463225 33 18336828589652911230 23552423 10 18116714212697741725 23559900 14 18341326696544299570 2748010 2 18265610077515842469 369184 2 14620801491794671543 5084963 1 18343018921658131497 7364860 26 18197497535557132840 > <PUBCHEM_SHAPE_MULTIPOLES> 214.64 5.91 1.64 0.6 4.3 0.11 0 -1.84 0 -0.14 0 -0.03 -0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 439.376 > <PUBCHEM_SHAPE_VOLUME> 124.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012197 (Ethyl benzoate)