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Showing structure for T3D2887: Oxcarbazepine
34312 -OEChem-03112017393D 31 33 0 0 0 0 0 0 0999 V2000 1.0960 -3.0625 -1.0128 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7617 3.0768 -1.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1276 1.0360 -0.2790 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4825 2.7977 -1.1045 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5541 -0.9569 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2796 0.2999 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6418 -1.5179 -1.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1397 0.4482 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4930 -0.9074 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6762 -1.9159 -0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6844 -1.6674 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1485 0.8401 1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0759 1.2781 0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7432 -1.3751 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2072 2.3547 -0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5399 -1.1265 0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2730 0.1274 1.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3098 0.7998 1.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6429 -0.5291 0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0929 -2.4059 -1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4766 -0.8064 -2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9086 -2.6464 -0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9468 1.8100 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 2.3148 0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0477 -2.4093 0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4143 -1.6835 1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9372 0.5487 2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9990 1.4654 1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5997 -0.9105 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6192 3.7268 -1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3112 2.2178 -1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 15 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 4 15 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 10 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 11 16 1 0 0 0 0 11 22 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 13 18 1 0 0 0 0 13 24 1 0 0 0 0 14 19 1 0 0 0 0 14 25 1 0 0 0 0 16 17 2 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 19 2 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 34312 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 2 5 6 3 8 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.57 10 0.42 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.69 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.29 30 0.37 31 0.37 4 -0.8 5 -0.14 6 0.12 7 0.2 8 0.12 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 4 donor 6 5 6 11 12 16 17 rings 6 8 9 13 14 18 19 rings 7 3 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 4 > <PUBCHEM_CONFORMER_ID> 0000860800000001 > <PUBCHEM_MMFF94_ENERGY> 97.4399 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.468 > <PUBCHEM_SHAPE_FINGERPRINT> 11132069 177 18343576343909638650 11680986 33 17837483056100090902 12035758 1 17618789050441322385 12251169 10 18344148098266461474 12382932 28 18201441350384219411 12400797 245 18335706069473828651 12403814 3 18338780317260207120 12423570 1 9813027556020487687 12553582 1 18261404367998150811 12633257 1 18055077562134596419 12644460 14 17901140647663343681 12696612 119 18339089275447840363 12716301 132 17541106367763560219 13140716 1 18341604863858180914 13172582 1 18340767147260808986 14178342 30 18342189877196018211 14223421 5 18267866081891819322 14817 1 14942863076133933373 15279307 12 17545327835263293565 15309172 13 18273206521763774498 15881359 60 18126825145585903623 16945 1 18131075883240228163 18219364 16 18057874762960489752 19049666 15 17762056540816665354 19930374 2 18338790113816760847 20871998 184 18338226081579365636 21421861 104 17686088349693261267 21756936 100 16485832800859362992 22149856 69 17270645385205134651 23184049 59 18341891939118966850 2334 1 18341322392369948966 23388829 49 18127968809678131127 23463225 33 18338518641702831675 2748010 2 18053385396527885494 6786 2 15729215586269569910 6992083 37 18196923590249706094 81228 2 17971486095754063249 84936 31 16127539146576847566 90316 7 18260546671566463265 > <PUBCHEM_SHAPE_MULTIPOLES> 369.31 5.2 2.99 1.36 0.19 0.88 0.03 -1.09 3.2 0.23 -1.65 -0.3 0.17 0.22 > <PUBCHEM_SHAPE_SELFOVERLAP> 818.433 > <PUBCHEM_SHAPE_VOLUME> 194.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2887: Oxcarbazepine