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Showing structure for T3D4801: Tetraethylene Glycol
8200 -OEChem-03112019233D 31 30 0 0 0 0 0 0 0999 V2000 -0.0005 -0.3204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5653 0.3736 -0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5664 0.3731 0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1326 -0.3198 0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1323 -0.3196 -0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1752 0.4803 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1749 0.4792 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3911 -0.4260 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3907 -0.4273 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7411 -0.4266 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7409 -0.4262 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9569 0.4796 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9566 0.4800 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1922 1.1268 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1919 1.1277 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1924 1.1268 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1926 1.1259 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3673 -1.0836 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3799 -1.0626 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3675 -1.0847 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3802 -1.0637 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7573 -1.0498 0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7589 -1.0972 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7576 -1.0495 -0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7592 -1.0969 0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9515 1.1573 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9685 1.0901 -0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9513 1.1577 -0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9684 1.0905 0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8909 0.2888 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8907 0.2888 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 30 1 0 0 0 0 5 13 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 11 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 M END > <PUBCHEM_COMPOUND_CID> 8200 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 19 1 13 4 24 35 47 64 70 46 48 59 45 33 6 26 50 39 54 71 40 2 20 38 9 21 27 51 42 15 66 68 30 49 12 16 22 60 17 18 57 43 58 69 52 53 7 31 65 32 44 67 11 25 29 34 10 41 14 23 8 63 62 37 61 56 55 28 3 36 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.28 2 -0.56 3 -0.56 30 0.4 31 0.4 4 -0.68 5 -0.68 6 0.28 7 0.28 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 0000200800000005 > <PUBCHEM_MMFF94_ENERGY> 20.7113 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.525 > <PUBCHEM_SHAPE_FINGERPRINT> 12091667 2 18334013891936712345 12815109 37 18410856563934763365 13533116 47 16660631931013738976 14251764 46 18410573989446431434 17834076 25 18410575084663078919 20767249 213 18411138047501421621 23402539 116 17846774122649126869 23521765 1 18341894095129018375 33684 2 18410572881350143819 42788 4 18410575088958169637 4463277 17 18410573989446801700 8209 1 18410573985151457644 > <PUBCHEM_SHAPE_MULTIPOLES> 238.19 19.67 0.76 0.58 0 0.01 0 -0.54 0 0 0 0 0 -0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 428.654 > <PUBCHEM_SHAPE_VOLUME> 153.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4801: Tetraethylene Glycol