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Showing structure for FDB003344 (2-Octanone)
8093 -OEChem-09042103343D 25 24 0 0 0 0 0 0 0999 V2000 2.8117 1.3465 0.0264 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 -0.5985 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2396 0.3189 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2846 0.2090 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5378 -0.4829 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5254 -0.6763 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7557 0.4273 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8176 0.1154 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1092 -0.6593 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0499 -1.2936 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0340 -1.2023 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2328 0.9077 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1895 1.0286 0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3084 0.8089 -0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3006 0.9190 0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5414 -1.0851 0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6056 -1.1774 -0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5007 -1.2904 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5483 -1.3426 -0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7995 1.0230 -0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7346 1.1119 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6728 -0.1667 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9555 0.0332 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1561 -1.2721 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1663 -1.2922 -0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 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 8 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8093 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 96 27 95 32 85 47 5 23 94 21 7 82 97 46 4 15 53 98 67 45 22 75 99 31 41 61 2 18 73 58 39 9 54 68 64 59 89 10 69 6 55 71 17 86 81 66 51 25 93 72 74 78 33 57 19 70 3 84 34 65 38 49 50 28 26 44 87 35 92 8 11 83 79 90 16 14 62 91 24 76 12 60 80 88 43 40 13 37 77 56 48 29 42 36 20 52 30 63 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.57 6 0.06 8 0.45 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 7 hydrophobe 5 2 3 4 5 6 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00001F9D00000001 > <PUBCHEM_MMFF94_ENERGY> -0.1889 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 18411700989260540707 12932764 1 17168410645188575598 14123238 8 10591757684284322515 14325111 11 18410855486119648079 17834076 25 16226048877423512471 190213 19 17275388707113038903 20645477 70 18269836428383303479 20719005 15 18410575089390712291 21119208 17 18202283593344273159 21293036 1 12463569577829043159 23402539 116 17846771889171193837 42788 4 18410856551049861479 > <PUBCHEM_SHAPE_MULTIPOLES> 179.35 9.1 0.96 0.61 3.83 0.13 0 0.31 -0.21 -0.45 -0.01 0.03 -0.01 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 318.919 > <PUBCHEM_SHAPE_VOLUME> 117.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB003344 (2-Octanone)