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Showing structure for FDB000757 (Nonane)
8141 -OEChem-10042217263D 29 28 0 0 0 0 0 0 0999 V2000 0.0054 0.3734 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2542 -0.4959 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2725 -0.4828 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5204 0.3636 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5310 0.3861 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8112 -0.4572 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7972 -0.4700 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0715 0.3935 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0513 0.3894 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 1.0027 -0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0054 1.0461 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2571 -1.1559 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2506 -1.1375 0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2578 -1.1275 0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2934 -1.1406 -0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5276 0.9966 -0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 1.0392 0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5201 1.0291 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 1.0460 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8025 -1.1007 0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8484 -1.1205 -0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8099 -1.1145 0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8043 -1.1260 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1337 1.0248 -0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9605 -0.2441 0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0868 1.0419 0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9443 -0.2433 0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0914 1.0370 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0852 1.0215 -0.8860 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 10 1 0 0 0 0 1 11 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8141 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 47 26 87 17 67 52 59 39 9 78 72 31 75 89 38 3 69 50 8 34 6 41 30 2 23 79 43 88 46 62 76 81 42 13 32 15 18 5 77 84 4 35 85 19 27 57 24 7 11 74 21 64 66 14 53 56 60 82 20 10 70 16 37 55 83 45 12 22 63 65 36 73 68 33 80 51 28 49 86 25 40 61 58 29 44 71 54 48 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 0 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 8 hydrophobe 1 9 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> 1 > <PUBCHEM_CONFORMER_ID> 00001FCD00000001 > <PUBCHEM_MMFF94_ENERGY> -5.8383 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 18410856563934776354 14123238 8 18411136943705356582 15501527 16 18337110056483052277 17834072 33 18059291075375703692 17834076 25 18410856563934763363 18342897 14 18413670209974584665 20645477 70 17917436359280654406 20719005 15 18410573985162013638 20828058 44 17894633681741426579 22485316 2 18409164415550477443 23402539 116 18272363179233771653 366044 4 18409166619153738403 42788 4 18410856559639822053 > <PUBCHEM_SHAPE_MULTIPOLES> 185.22 11.3 0.8 0.62 0.21 0.02 0 -1.1 0.17 -0.01 0 0 0 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 319.695 > <PUBCHEM_SHAPE_VOLUME> 124.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000757 (Nonane)