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Showing structure for FDB008345 (2-Methyloctanal)
24583 -OEChem-09042103583D 28 27 0 1 0 0 0 0 0999 V2000 2.9427 -1.9827 -0.1001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0270 0.0200 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1341 0.9694 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3720 0.6458 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 0.3808 -0.3141 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5680 -0.2717 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9137 0.3628 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 1.3590 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7531 -0.9011 0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0677 -0.5823 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0223 -0.2202 -1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0903 -0.9233 0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1211 1.1983 1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9840 1.9175 -0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3620 0.9118 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5042 1.5807 -0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5081 0.1521 -1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4436 -1.1998 0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5690 -0.5518 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9297 0.6298 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0485 1.2891 -0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4981 2.2919 -0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5952 0.9311 -0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6535 1.6024 1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7644 -0.8165 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0204 -0.1106 0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0966 -0.8429 -1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9772 -1.5072 0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 6 7 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 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 24583 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 17 156 163 102 88 100 43 1 152 22 162 98 33 64 148 146 133 16 164 59 55 124 6 66 147 107 51 150 138 161 104 37 48 44 15 151 123 158 110 10 28 165 54 58 149 19 12 129 65 141 85 128 160 49 73 142 159 83 90 63 143 126 11 81 56 145 8 86 46 154 131 69 84 139 97 77 21 120 155 108 127 78 70 94 82 32 112 113 153 47 117 144 121 24 75 106 45 157 111 95 2 109 96 13 42 91 36 27 34 93 25 116 40 99 119 4 60 134 31 20 114 35 89 67 41 122 61 50 115 3 7 53 23 39 80 74 5 71 130 118 72 140 57 68 14 79 125 26 76 9 18 52 135 29 62 92 103 38 137 101 132 136 87 105 30 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.57 25 0.06 5 0.06 9 0.45 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 10 hydrophobe 1 8 hydrophobe 3 2 3 5 hydrophobe 3 4 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> 2 > <PUBCHEM_CONFORMER_ID> 0000600700000011 > <PUBCHEM_MMFF94_ENERGY> 2.2031 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.398 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 18412828014375195733 11987891 27 18131062745330778855 11987891 38 18409168827077950459 12346645 6 18411419522984515196 12616999 72 18260275169878100428 12932764 1 17632283588519429676 14123238 8 18187645842689290629 14251717 144 18409165489440156963 14252887 29 18113903766387801600 14325111 11 18410012126367818253 15477762 27 18334296478481979116 177051 138 18341895156123226967 17834072 33 18341048618274770909 17834074 16 18187932811008619267 190213 19 17603305964370522285 20279233 1 17240486917912615233 20645477 70 18409165485039675183 20871998 22 18126003763698978126 22485316 2 18411697712369240533 23402539 116 12396568681128302435 23532345 1 18335425724173938376 42 15 18410576167448485699 449060 50 18261393402904647589 522135 26 18410294700629173493 581208 293 18334293184394881434 > <PUBCHEM_SHAPE_MULTIPOLES> 199.93 9.24 1.37 0.65 8.83 0.47 0.01 0.97 0.13 -1.67 0.02 -0.03 0 -0.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 357.54 > <PUBCHEM_SHAPE_VOLUME> 130 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008345 (2-Methyloctanal)