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Showing structure for T3D3812: Cloprop
7542 -OEChem-10191916263D 22 22 0 1 0 0 0 0 0999 V2000 -2.8915 2.5010 0.4011 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8295 -0.8312 -0.5710 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5419 1.1275 0.7580 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6384 1.0086 -1.3208 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7531 -0.4189 0.4353 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4917 -0.6161 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5311 -1.6420 0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9597 0.6808 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3778 -1.6927 -0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6721 0.6285 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3137 0.9015 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7319 -1.4720 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1998 -0.1750 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2405 0.0278 1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0814 -2.0874 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8514 -2.4122 1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2516 -1.3946 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2715 1.5218 -0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0188 -2.7053 -0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4216 -2.3103 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2574 -0.0183 0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1284 1.8116 0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 10 1 0 0 0 0 3 22 1 0 0 0 0 4 10 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 8 2 0 0 0 0 6 9 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 11 1 0 0 0 0 8 18 1 0 0 0 0 9 12 2 0 0 0 0 9 19 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7542 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 28 23 34 12 44 9 42 22 8 30 43 19 37 20 35 6 33 21 47 17 48 16 39 25 29 5 38 31 2 11 27 46 24 40 3 13 15 14 41 18 36 7 10 45 49 26 4 32 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.18 10 0.66 11 0.18 12 -0.15 13 -0.15 18 0.15 19 0.15 2 -0.36 20 0.15 21 0.15 22 0.5 3 -0.65 4 -0.57 5 0.34 6 0.08 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 10 anion 6 6 8 9 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00001D7600000001 > <PUBCHEM_MMFF94_ENERGY> 32.6951 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.437 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18272088279488175920 12162725 195 18410570643878001915 12251169 10 18263078816790918835 12346645 44 18336264647630265506 12932764 1 17846776338367136511 13764800 53 18272942600339449833 13839132 238 18199760158619306333 14144814 61 18410854360669379099 14325111 11 18411699855135947531 15442244 35 18265046929973028018 15669948 3 18343298210391272871 15775835 57 18410578379056203296 16945 1 18339643463794519927 201361 129 18260832588040205992 20510252 161 18273218599369839241 20525323 117 18411692218689480519 20871998 184 18129948995934357215 21501502 16 18410291376409077299 21524375 3 18125154927742266573 22445834 79 18041835099877049763 22802520 49 17273439208630641556 23402539 116 18200865279981104487 23552423 10 18260264127095676290 2748010 2 18196668297836587903 3248919 1 18410001118182139287 369184 2 17968092015022811727 7097593 13 18044926879488023330 7364860 26 18341894048438811766 8030462 33 18409164445678500246 > <PUBCHEM_SHAPE_MULTIPOLES> 251.8 5.99 2.14 0.87 1.78 0.44 -0.06 1.81 0.82 -1.15 0.2 0.51 0.07 -0.65 > <PUBCHEM_SHAPE_SELFOVERLAP> 509.688 > <PUBCHEM_SHAPE_VOLUME> 148.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3812: Cloprop