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Showing structure for T3D0235: (±)-Naled
4420 -OEChem-09042104043D 20 19 0 1 0 0 0 0 0999 V2000 0.9473 -1.5028 -1.7502 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.8144 0.3309 -0.8080 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 -1.3316 1.3586 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1624 1.5544 1.3875 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6627 -0.1736 -0.3579 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 -0.0793 0.3117 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6682 -0.1165 0.9112 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8462 1.2649 -1.0814 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8627 -1.3495 -1.2713 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9557 0.0317 -0.5249 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2271 0.1055 0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6542 -1.1927 1.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 2.4585 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8530 0.9107 -1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6741 -1.2616 2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8832 -2.1287 1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4134 -1.0106 2.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4166 2.4958 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8519 3.3098 -0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6742 2.5229 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 11 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4420 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 16 27 12 23 26 19 6 8 21 24 2 5 10 22 25 20 17 18 9 13 7 3 15 11 14 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.23 10 0.51 11 0.81 12 0.28 13 0.28 2 -0.23 3 -0.29 4 -0.29 5 1.51 6 -0.55 7 -0.55 8 -0.55 9 -0.7 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 hydrophobe 1 2 hydrophobe 1 9 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0000114400000001 > <PUBCHEM_MMFF94_ENERGY> 23.6003 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 124424 183 18194104232193486184 12932764 1 18341606036294490674 15775835 57 18271801354392950506 15852999 172 17200199609274999407 16945 1 18261946474712525024 17844478 74 18338813280749107721 18186145 218 17418098728493551252 18511873 20 17757252800569448698 20082192 1 17917986161668924707 21061003 4 17918005970226938016 21524375 3 17759504587620240029 23493267 7 18192162507580704296 23526113 38 17548999757571465559 23557571 272 18114761389842007383 2748010 2 17556591945463998028 3248919 1 17458889488459609704 5084963 1 17203035378928232174 8030462 33 18187632609710279462 81228 2 17482534687979207222 > <PUBCHEM_SHAPE_MULTIPOLES> 263.53 5.3 2.01 1.82 1.24 0.51 0.66 0.41 0.83 -0.2 -0.61 -0.43 -0.34 0.77 > <PUBCHEM_SHAPE_SELFOVERLAP> 439.587 > <PUBCHEM_SHAPE_VOLUME> 184.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0235: (±)-Naled