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Showing structure for FDB009387 (Ethyl 2-ethylhexanoate)
102916 -OEChem-09042104273D 32 31 0 1 0 0 0 0 0999 V2000 1.4168 -0.8961 -0.3427 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9488 0.0932 1.6863 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1426 1.1135 -0.3536 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3549 1.1529 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0627 -0.1782 -0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7809 2.5002 -0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5503 -0.0967 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8738 0.0597 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2568 2.5266 -0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2499 -1.4261 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1310 -1.9382 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6672 -2.9108 -0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2313 0.8450 -1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4774 1.4105 1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8435 1.9461 -0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9430 -0.4447 -1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6031 -0.9797 0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2474 3.2340 -0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6790 2.8235 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0314 0.6771 -0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6750 0.1924 1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4045 2.1897 -1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6457 3.5467 -0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8539 1.8909 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8142 -2.2144 0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1697 -1.7315 -1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3124 -1.3446 0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9618 -1.5042 0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4548 -2.4604 1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 -3.7228 -0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8489 -3.3395 -1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3309 -2.3991 -1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 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 13 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 10 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 102916 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 92 3 103 79 35 114 72 63 59 94 16 64 45 118 102 57 124 53 99 75 4 68 18 88 37 22 28 84 14 113 117 86 121 111 50 70 112 95 32 97 33 46 109 38 115 65 21 110 93 74 8 62 100 30 80 6 108 66 76 101 48 9 47 39 85 58 19 91 13 29 81 5 25 78 119 96 87 105 24 116 104 120 12 90 71 49 36 61 107 60 98 40 31 106 122 56 15 41 10 20 7 125 23 69 34 83 42 77 82 26 52 2 73 67 55 27 43 123 17 44 51 54 89 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.43 11 0.28 2 -0.57 3 0.06 8 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 10 hydrophobe 1 2 acceptor 1 9 hydrophobe 5 3 4 5 6 7 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 0001920400000001 > <PUBCHEM_MMFF94_ENERGY> 4.2897 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18192712465015813132 12841375 25 18337956666759876999 12932764 1 17313093130363007909 13380535 76 17972314281280590673 14252887 29 18042696172922827571 15279307 12 17984421004041119639 17990270 104 18408035217467161817 20645477 70 18262789779178848087 20708731 107 18410857697848353557 20711985 344 17617360802022056169 20871998 22 18338793416572771507 20871999 31 18044942259812876207 21061003 4 16627689355411846386 21524375 3 17610053838523122981 22213442 358 18337954463652494790 23382010 3 16733850630177803438 23530152 11 17905610256381378710 23557571 272 17835784323751804362 2748010 2 18123165944992280404 3060560 45 18120371218352522501 366044 4 18047472519710946364 7364860 26 18411138081929881221 81228 2 17690543205071708776 81539 233 17970061360285548253 > <PUBCHEM_SHAPE_MULTIPOLES> 235.22 5.58 3.23 0.9 7.08 0.33 0.26 3.56 -0.68 -3.76 -0.79 -0.35 0.07 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 429.873 > <PUBCHEM_SHAPE_VOLUME> 150.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB009387 (Ethyl 2-ethylhexanoate)