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Showing structure for T3D4938: 2-Ethylhexanoic acid
8697 -OEChem-09042103323D 26 25 0 1 0 0 0 0 0999 V2000 -1.2508 -1.8467 0.9194 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1731 -1.3509 -1.2901 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8334 0.4476 0.2917 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5341 0.9421 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 0.1182 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9572 1.3904 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1007 0.5523 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1005 -0.9914 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3268 0.9829 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2669 -0.2444 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8078 0.4742 1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6802 1.9830 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5301 0.9466 -1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5887 -0.9343 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7735 0.1542 1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7402 2.4115 0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9967 1.4145 -1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0959 0.4565 -1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2579 1.6138 -0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3250 0.9282 1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0785 1.7198 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6387 0.0112 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2105 0.1079 -0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1617 -1.3083 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3243 -0.1363 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4207 -2.7644 0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 26 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8697 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 45 75 35 28 86 66 24 4 25 81 41 78 39 64 79 59 30 85 20 65 50 37 69 83 54 52 72 48 10 22 71 82 67 36 63 42 76 8 70 33 60 13 74 56 77 26 80 11 58 15 57 68 23 38 53 62 9 43 84 51 73 18 61 3 34 32 1 29 49 31 55 47 21 6 12 7 44 46 17 19 27 40 16 14 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.65 2 -0.57 26 0.5 3 0.06 8 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 10 hydrophobe 1 2 acceptor 1 9 hydrophobe 3 1 2 8 anion 5 3 4 5 6 7 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 000021F900000002 > <PUBCHEM_MMFF94_ENERGY> 4.9777 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.507 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 15410890739030741280 12932764 1 16009019623239151928 13380535 76 18412263900237756430 14325111 11 18338800000879260841 14577589 140 18343867723144087870 14993402 34 18260261936989234253 15310529 11 14779533574517917496 20279233 1 17346602967691096060 20645464 45 18060424603265828676 20871998 184 18271533099209714535 23235685 24 18343017748863248529 23380061 50 17560788953615402944 23402539 116 17917138416956277221 23552423 10 18043532935067164572 3248919 1 18115298003572934172 366044 4 18273213058772421221 528862 383 17751071410332698251 6333449 129 18202558492747217661 > <PUBCHEM_SHAPE_MULTIPOLES> 194.06 5.9 1.55 0.84 5.61 0.55 0.1 -1.19 -0.6 -1.13 -0.01 -0.2 0.26 -0.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 352.795 > <PUBCHEM_SHAPE_VOLUME> 124.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4938: 2-Ethylhexanoic acid