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Showing structure for T3D2452: (2S,4R,5S)-Muscarine
9308 -OEChem-10171908143D 32 32 0 1 0 0 0 0 0999 V2000 -0.4811 -0.5933 -0.5348 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8688 1.3809 -0.7454 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2336 0.0250 -0.0090 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1300 0.6146 0.1587 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1568 0.4032 0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3162 0.9684 1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4821 0.4306 0.2448 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9017 -0.8109 -0.4212 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4578 1.1262 -1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5594 -0.1998 0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8812 -1.2721 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1088 -2.0730 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0404 1.4094 -0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0546 -0.4116 1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4577 1.3149 1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3703 2.0438 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2514 0.4416 2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3602 0.2278 0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2987 -0.9619 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5719 2.0804 -0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3738 0.8873 -1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6252 1.1548 -1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3360 -0.4551 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8151 0.7262 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4136 -1.0169 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8230 -1.7159 -1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4109 -1.9768 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3053 -1.0622 -1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6302 -2.9283 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 -1.9840 1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1732 -2.2933 0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5858 0.9812 -1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 7 1 0 0 0 0 2 32 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 M CHG 1 3 1 M END > <PUBCHEM_COMPOUND_CID> 9308 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.56 10 0.5 11 0.5 2 -0.68 3 -1.01 32 0.4 4 0.28 5 0.5 7 0.28 8 0.28 9 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 cation 5 1 4 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 0000245C00000001 > <PUBCHEM_MMFF94_ENERGY> 47.2164 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.372 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18059573654169636922 12138202 97 18411130325561849239 12716758 59 18411979126931650523 12897270 3 18272658973478608988 12932764 1 17895204306706317156 13024252 1 15213020440652925425 15310529 11 18114188578590952793 15775835 57 17675925382811336686 15852999 172 18198607870143499919 16945 1 18130796645830709016 20201158 50 17917706881547005402 20279233 1 17561362889694214422 20645464 45 16845573132062815594 20653085 51 18041567931794954965 21061003 4 17488751214683711882 21524375 3 16623802517304138657 23235687 12 18186521012044545668 23402539 116 18338218394046803077 23552423 10 18409454669530037918 23559900 14 18273210868966841466 2748010 2 17915448613417821969 3248919 1 18343868801017335652 369184 2 17385445440112934593 5084963 1 18410012147605128544 8030462 33 17703517601282659860 81228 2 17488477273169881216 9939556 21 18040714779353776636 > <PUBCHEM_SHAPE_MULTIPOLES> 230.23 5.01 1.59 1.06 1.86 0.53 -0.01 -0.03 0.06 -0.89 0.09 0.29 -0.17 0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 447.156 > <PUBCHEM_SHAPE_VOLUME> 143.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2452: (2S,4R,5S)-Muscarine