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Showing structure for FDB004643 (Acetylcholine)
187 -OEChem-09232116113D 26 25 0 0 0 0 0 0 0999 V2000 1.4880 -0.6322 0.0086 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7234 1.3199 -0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1928 -0.0171 -0.0025 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9044 -0.8267 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2148 0.8556 -1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3853 -0.9624 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2666 0.8650 1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2808 0.1183 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6437 0.0989 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8280 -0.8193 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9090 -1.4550 0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8924 -1.4893 -0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9631 0.2385 -2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2275 1.2568 -1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5236 1.6946 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3493 -1.5831 0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3038 -0.3682 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3170 -1.5838 -0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0785 0.2479 2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5472 1.6840 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2743 1.2905 1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2952 0.7486 -0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3009 0.7512 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8072 -1.4432 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8223 -1.4387 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7469 -0.2262 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 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 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 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> 187 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 9 5 4 10 8 7 6 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.43 10 0.06 2 -0.57 3 -1.01 4 0.5 5 0.5 6 0.5 7 0.5 8 0.28 9 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 2 acceptor 1 3 cation > <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> 1 > <PUBCHEM_CONFORMER_ID> 000000BB00000001 > <PUBCHEM_MMFF94_ENERGY> 26.7784 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 12162725 195 18202005429956172344 12932764 1 18040152898826178066 14144814 61 18341894061186154498 14325111 11 18411138047638662602 14390081 3 17967807241168203093 15310529 11 17060345097781979727 18186145 218 18411703166835346586 190213 19 18131349700379823314 21028194 46 18334858324644649030 23402539 116 17703781510043434285 3248919 1 18060699472630265398 5084963 1 18334857242370717793 57812782 119 18259697917346057542 > <PUBCHEM_SHAPE_MULTIPOLES> 189.08 6.52 1.17 0.92 3.59 0.09 -0.01 -0.75 -0.02 -0.08 0 -0.76 0.28 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 343.947 > <PUBCHEM_SHAPE_VOLUME> 123.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB004643 (Acetylcholine)