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Showing structure for T3D2958: Bethanechol
2370 -OEChem-09042101223D 28 27 0 1 0 0 0 0 0999 V2000 -0.8675 0.2664 -0.3322 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5930 0.0047 1.1692 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9620 0.2234 0.0392 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.8543 1.2434 -0.7503 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 -0.9774 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2521 -0.9639 0.0419 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9461 0.2229 1.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3999 0.1439 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 1.5041 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1020 -2.1287 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1412 0.4613 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2063 -0.9276 -1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7088 -1.8833 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2421 -1.0384 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2636 -0.7625 1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6515 0.9867 1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9506 0.4771 1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 0.1605 -1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9546 1.0022 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8392 -0.7888 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9818 1.3655 -1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5425 1.8555 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0937 2.2811 -0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2886 -2.0446 -1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0791 -2.1752 0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5969 -3.0817 -0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4353 1.5978 -1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8216 1.4905 -0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 11 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 M CHG 1 3 1 M END > <PUBCHEM_COMPOUND_CID> 2370 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 3 7 6 4 5 9 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.43 11 0.78 2 -0.57 27 0.37 28 0.37 3 -1.01 4 -0.8 5 0.5 6 0.28 7 0.5 8 0.5 9 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 1 3 cation 1 4 donor > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0000094200000001 > <PUBCHEM_MMFF94_ENERGY> 40.6943 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18041290923652407753 12897270 3 15267050454620908169 12932741 1 17560517421203100002 12932764 1 18187361068992995872 15310529 11 17022900142550074676 15775835 57 18259984864095279101 16945 1 18272935990379285274 19973954 147 18126846229622564212 207724 885 18409173199190822112 21028194 46 18202844361580921607 21040471 1 18413666911418569766 23235685 24 18342176652569525348 23552423 10 18191302891277607886 2748010 2 18049442543646424812 5084963 1 18272370914100703743 81228 2 17911510210244240691 > <PUBCHEM_SHAPE_MULTIPOLES> 204.67 4.47 1.61 1.06 0.3 0.56 -0.41 -1.27 0.02 -0.64 0.4 0.18 -0.14 0.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 381.497 > <PUBCHEM_SHAPE_VOLUME> 130.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2958: Bethanechol