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Showing structure for FDB005050 (Methylheptanone)
246728 -OEChem-09042103343D 25 24 0 0 0 0 0 0 0999 V2000 -1.7955 -1.3116 0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8385 -0.3002 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1669 0.4616 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3687 0.6359 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3566 -0.4987 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7088 -0.0850 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9339 0.8138 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6785 0.2525 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2337 0.0317 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8149 -0.9531 0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7679 -0.9568 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1993 1.0947 -0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2339 1.1265 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3382 1.2459 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3341 1.3063 -0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3039 -1.1525 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3197 -1.1425 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9245 1.4428 0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8568 1.4582 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5154 -0.4528 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7615 0.8836 -0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 0.8906 0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3416 -0.6176 0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2726 -0.6005 -0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0886 0.7144 -0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 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 8 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 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> 246728 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 104 80 113 10 89 5 116 112 22 58 18 29 114 9 101 90 111 50 95 70 37 110 8 98 99 100 109 84 17 31 12 108 75 42 72 76 54 7 67 52 115 6 105 35 93 47 13 69 11 85 14 92 74 2 23 94 77 25 55 106 32 96 78 36 57 34 45 61 103 97 15 41 65 19 33 79 56 107 3 82 48 63 68 44 86 91 38 53 27 51 30 64 4 28 43 71 46 49 66 62 24 102 16 20 73 88 21 81 39 59 87 40 83 26 60 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.57 4 0.06 6 0.45 7 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 8 hydrophobe 1 9 hydrophobe 4 2 3 4 5 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> 0003C3C800000001 > <PUBCHEM_MMFF94_ENERGY> -1.2489 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.298 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 18272651242474049188 12932764 1 16878209948568618636 14123238 8 18334013899661613620 14325111 11 18410575093701419402 17834076 25 17847063276763553416 190213 19 17313107440471273632 20201158 50 18202848738189617006 20279233 1 17989495121311984838 20645477 70 18059016073532341702 20719005 15 18410855464433678594 21119208 17 18259985968107531060 22485316 2 18343016696907347998 23402539 116 18202274793499804253 366044 4 18410855452155730523 42788 4 18410573980872470509 > <PUBCHEM_SHAPE_MULTIPOLES> 179.35 8.69 0.94 0.61 3.29 0.11 0 -0.43 0.23 -0.29 0 0.02 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 319.309 > <PUBCHEM_SHAPE_VOLUME> 117 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB005050 (Methylheptanone)