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Showing structure for CHEM003956: Carbachol chloride
2551 -OEChem-10221902523D 25 24 0 0 0 0 0 0 0999 V2000 1.4930 -0.6497 0.0084 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7286 1.2927 -0.0026 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1835 -0.0102 -0.0025 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7466 -0.7690 -0.0091 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9006 -0.8284 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1997 0.8630 -1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3823 -0.9475 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2515 0.8721 1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2909 0.1088 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6585 0.0682 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 -1.4569 0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8929 -1.4907 -0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9521 0.2445 -2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2098 1.2710 -1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5029 1.6973 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3504 -1.5686 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2969 -0.3473 -0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3181 -1.5691 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0675 0.2535 2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5268 1.6863 1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2564 1.3043 1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3095 0.7390 -0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3152 0.7412 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6371 -1.7776 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6934 -0.4049 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 10 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 M CHG 1 3 1 M END > <PUBCHEM_COMPOUND_CID> 2551 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 11 5 7 10 8 6 4 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.43 10 0.78 2 -0.57 24 0.37 25 0.37 3 -1.01 4 -0.8 5 0.5 6 0.5 7 0.5 8 0.5 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 1 3 cation 1 4 donor > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 000009F700000001 > <PUBCHEM_MMFF94_ENERGY> 28.2438 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 16515692164423793149 11062470 55 8502658103529499395 12162725 195 18202005429945635832 12932764 1 18040434369481547666 14325111 11 18410856572651363466 14390081 3 17967807241178759093 15310529 11 17060345093492287191 190213 19 18131912650280464618 21028194 46 18334858324634093030 3248919 1 18060417997637730478 369184 2 18187081754463891419 5084963 1 18334857242386542049 > <PUBCHEM_SHAPE_MULTIPOLES> 184.09 6.19 1.14 0.92 3.49 0.1 -0.01 -0.54 -0.02 -0.14 0 -0.77 0.3 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 337.275 > <PUBCHEM_SHAPE_VOLUME> 119.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM003956: Carbachol chloride