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Showing structure for T3D4885: 2-Ethyl-1-hexanol sulfate
31364 -OEChem-09042105223D 31 30 0 1 0 0 0 0 0999 V2000 3.3089 -0.3852 0.0757 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8077 -0.0396 -0.4716 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2879 0.2915 -1.0400 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4982 0.3381 1.3194 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5070 -1.8219 0.0308 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6175 0.0574 -0.3956 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8341 -0.4961 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6772 1.5781 -0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1702 -0.2637 -0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6751 -0.3597 0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3719 -0.8014 0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7101 2.4535 0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7038 -0.5510 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6027 -0.4221 -1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7049 -1.5770 0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8728 -0.0589 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5468 1.8135 -1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1952 1.8687 -1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1403 -0.7341 -1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3278 0.8084 -0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6735 -1.4434 0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7601 0.1261 1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2503 -1.8799 0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3966 -0.3374 1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5888 2.2443 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7556 3.5084 0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1864 2.3214 1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5250 -0.9562 0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8774 0.5210 -0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7295 -1.0310 -1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0554 0.0969 -1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 2 10 1 0 0 0 0 3 31 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 31364 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 31 32 22 35 19 13 17 27 6 20 21 24 34 18 10 33 36 7 15 3 29 11 28 25 9 14 2 4 30 5 8 26 23 16 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 1.67 10 0.28 2 -0.46 3 -0.68 31 0.5 4 -0.65 5 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 12 hydrophobe 1 13 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 4 1 3 4 5 anion 5 6 7 8 9 11 hydrophobe > <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> 00007A8400000001 > <PUBCHEM_MMFF94_ENERGY> 5.6635 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.581 > <PUBCHEM_SHAPE_FINGERPRINT> 10922049 32 9367349249581267753 11287383 113 15357986702236599975 114248 4 15791733027061291687 12032990 46 18408323280923795431 12119455 92 10447932746009091309 12932764 1 17775273938204390894 14123238 8 17022903471308030223 14252887 29 18201446873833740879 15342168 16 16700877488042532080 18222031 100 18131070458949539725 187816 3 17821450162021382555 20279233 1 12973892494362234984 20281407 28 18412545418137597418 204376 136 9151170965751391381 20645477 56 9078821983546279118 20645477 70 18187645756785280554 20671657 53 17385441016249166861 20711985 327 18202008754603874089 22218785 32 8430321259408231697 22485316 2 18411697707884771911 23402539 116 18059851758424980927 23532345 42 18412257367592473377 23557571 272 18272098157913009052 25610 137 18408323276370306916 31174 14 17917701418675808896 3250762 1 17410790063917946191 366044 4 9007059058809146517 4990 188 11819270049192856017 5374978 207 18408878542901503560 537710 114 18261397779418144100 68521 5 18409168775485887821 > <PUBCHEM_SHAPE_MULTIPOLES> 247.91 9.9 1.64 0.9 4.97 1.06 -0.06 -4.27 0.34 -0.15 -0.19 -0.47 0.15 0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 443.503 > <PUBCHEM_SHAPE_VOLUME> 161 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4885: 2-Ethyl-1-hexanol sulfate