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Showing structure for T3D3064: Chlophedianol
2795 -OEChem-09042101313D 40 41 0 1 0 0 0 0 0999 V2000 -0.3334 0.3067 -2.2885 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 -0.3896 2.1596 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2764 -2.0394 0.0634 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1202 -0.3065 0.7245 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9269 -1.3319 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3728 -1.0367 0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2267 1.1138 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5755 -0.6436 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1478 1.4388 -1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6109 2.0122 1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5750 0.1425 0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8088 -1.7153 -0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1431 -2.0997 -1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6608 -1.7465 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4718 2.7384 -1.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9348 3.3120 0.8338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8952 -0.1637 0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1289 -2.0213 -0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8653 3.6750 -0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1721 -1.2454 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8681 -1.4053 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6806 -2.3276 0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4359 -1.0575 1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6734 -0.0343 0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4032 -1.2421 2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6830 1.7741 2.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3749 0.9830 1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0441 -2.3614 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9692 -2.6772 -1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1582 -1.1090 -1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2443 -2.6435 -1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -1.7183 1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0050 -0.7881 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3321 -2.5347 0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4231 3.0372 -2.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2422 4.0415 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 0.4394 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3457 -2.8653 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 4.6869 -0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2001 -1.4844 -0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 25 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 10 26 1 0 0 0 0 11 17 1 0 0 0 0 11 27 1 0 0 0 0 12 18 2 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 19 2 0 0 0 0 16 36 1 0 0 0 0 17 20 2 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2795 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 20 12 18 13 22 8 9 23 11 16 17 19 14 21 7 24 2 10 4 15 3 5 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 0.27 14 0.27 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 25 0.4 26 0.15 27 0.15 28 0.15 3 -0.81 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.57 40 0.15 6 0.27 7 -0.14 8 -0.14 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 2 donor 1 3 cation 6 7 9 10 15 16 19 rings 6 8 11 12 17 18 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 00000AEB00000001 > <PUBCHEM_MMFF94_ENERGY> 75.0539 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10764073 3 15980064851577615503 11578080 2 18040983034295128628 11582403 64 15549930821935251656 12173636 292 17476077921977456300 12788726 201 18116995473206163058 13004483 165 18267018349805396242 13132413 78 18339931419887553125 13134695 92 18335703866371727765 13149001 5 17895768420438133938 133893 2 18117283763963149443 13681431 1 18337122253567115566 14142880 1 17463416014849487188 14181834 199 18339645671196596614 14251757 17 15936990624650356694 14910302 57 17699301971219261886 14955137 171 18124063198453047011 15852999 172 17393034458494014401 16945 1 18190183575344497009 17357779 13 18268125605364169637 17980427 23 17561082488818238425 17980427 26 17769645730807364605 1813 80 18339371785406408302 20600515 1 18059586728044668047 21041028 32 18189354410839642233 21304303 282 16891966797938149388 21330990 113 17911530787326476259 21339142 36 18263914454439444238 21524375 3 17177978810317260025 22112679 90 18051447026321517252 22907989 373 17905338329512626038 23402539 116 18261952934470588522 23419403 2 18189871232654374564 23557571 272 18339362938512295814 23559900 14 18199454640653569035 25222932 49 14395278729165798047 305870 269 17978511163185270669 312423 11 18199478834552474531 4409770 3 17902779774296779575 497634 4 17630900309410040658 576247 118 18266157496661721734 6442390 28 17189827744360419064 6992083 37 18199481982261868747 7364860 26 18197496431544244355 81228 2 18048334261917054362 84936 31 18054776545177799670 9981440 41 17546440545615942073 > <PUBCHEM_SHAPE_MULTIPOLES> 402.61 5.9 3.78 1.63 0.88 3.42 0.42 -6.32 -0.27 -3.1 0.6 -0.19 0.36 -0.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 845.76 > <PUBCHEM_SHAPE_VOLUME> 228.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3064: Chlophedianol