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Showing structure for T3D0939: Carbanolate
12636 -OEChem-10171906593D 26 26 0 0 0 0 0 0 0999 V2000 -0.0171 2.4116 -0.3807 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -0.1560 -0.9325 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0003 -0.3020 1.3158 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6295 -0.0388 -0.3147 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0109 0.6589 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5582 -0.6221 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6741 0.8269 -0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1154 -0.2861 -0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7686 -1.7351 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4317 -1.5672 -0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8758 1.8406 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9870 -0.8320 0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3346 -0.1760 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7842 -0.0226 0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1783 -2.7405 -0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1768 -2.4393 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1070 2.3869 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3694 2.5163 1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8247 1.5963 0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6572 -0.2842 -0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1604 -0.5260 1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2699 -1.8885 0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7789 0.0568 -1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3067 0.9259 0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4971 -0.1310 1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4413 -0.8455 0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 3 13 2 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 23 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12636 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 7 11 10 13 15 18 17 12 14 16 6 1 9 3 5 8 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.18 10 -0.15 11 0.14 12 0.14 13 0.78 14 0.3 15 0.15 16 0.15 2 -0.23 23 0.37 3 -0.57 4 -0.73 5 -0.14 6 -0.14 7 0.18 8 0.08 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 3 acceptor 1 4 donor 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0000315C00000002 > <PUBCHEM_MMFF94_ENERGY> 38.1185 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18410575101858791909 10980938 120 18411418448757537357 11471102 20 18410005546303802204 11471102 22 18409454665229633618 12032990 46 18267866073898068118 12251169 10 18343299253836106502 12346645 6 18341614840945935460 13140716 1 18339069519136505114 13922767 16 18341610404054717073 14251717 144 18413103966023963911 14252887 29 18340774745105831202 15219456 202 18260820484527246301 15501101 241 18335137600492615892 15775835 57 17988644154809063681 161256 15 18340771446966223220 16945 1 18340476795172351086 17844478 74 18113612365852407316 20201158 50 18186803547741327155 20645477 70 18411132520321993927 20871998 22 18197784306170283046 21501502 16 18192999218596897164 23184049 59 18412823598837351765 2334 1 18051120686643979438 23402539 116 18410565163995526575 2748010 2 17838324195554113694 63268167 104 18271803574759310232 77492 1 17632569474775401495 81228 2 17899147017854175405 > <PUBCHEM_SHAPE_MULTIPOLES> 273.26 6.69 1.92 0.87 6.03 0.89 -0.07 -0.78 -1.9 -1.42 0.18 0.25 -0.04 0.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 555.475 > <PUBCHEM_SHAPE_VOLUME> 160.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0939: Carbanolate