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Showing structure for FDB017000 (Hexyl 2-methylpropanoate)
16872 -OEChem-09042108443D 32 31 0 0 0 0 0 0 0999 V2000 1.2294 -0.2504 0.1844 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5640 1.5023 -0.4988 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4531 0.4057 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7211 -0.3863 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1642 -0.3395 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0106 0.3495 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0671 0.4994 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5712 -0.5505 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2394 -0.4460 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4283 0.3736 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9628 -1.4072 -0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7656 0.2494 0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4766 1.3584 0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4537 0.6517 -1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6925 -1.3481 -0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7261 -0.6145 1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1151 -1.2853 -0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1560 -0.6127 1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0329 1.3277 0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0404 0.5302 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0845 0.7533 -1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0522 1.4239 0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2299 -1.1973 1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1505 0.0955 -0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2614 -1.4207 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2538 -0.6116 1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7686 -2.1008 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3017 -0.7879 -1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1094 -1.9966 -1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5654 -0.4183 1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4737 0.8829 1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1745 0.9041 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 3 4 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 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 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> 16872 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 126 113 40 108 71 121 79 56 104 78 132 18 115 74 116 3 44 58 30 81 10 34 152 86 36 59 14 66 129 60 82 93 157 77 47 67 65 69 138 150 107 153 90 19 109 6 11 148 105 51 146 99 160 145 55 103 75 57 123 111 21 9 102 54 118 52 110 119 80 96 95 85 94 26 72 106 147 37 141 49 53 133 68 131 155 12 139 4 135 28 70 100 31 120 17 84 62 50 156 122 32 45 46 101 134 2 29 158 87 89 151 137 88 13 125 25 130 136 39 143 140 16 27 33 22 112 114 42 23 149 144 97 92 20 63 154 5 64 124 48 24 35 159 7 43 128 127 15 38 8 117 76 91 83 142 61 41 73 98 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.43 10 0.66 2 -0.57 7 0.28 8 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 1 9 hydrophobe 3 8 11 12 hydrophobe 4 3 4 5 6 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 000041E800000001 > <PUBCHEM_MMFF94_ENERGY> 4.4157 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 13533116 47 17060341782062413830 14123238 8 13830130594375920841 1420 363 17821734944734834443 14251718 22 11891343058221824001 14252887 29 18412827958915050490 15242439 84 17603305955764627155 17834072 33 18336828684247355591 17834076 25 12391513096060979489 20645477 70 18412829053657288694 20719005 15 18260266352431534849 220451 1 17203892976633947847 22485316 2 17703785933564499303 23402539 116 17917705799953829245 42 15 17847062155624160390 42788 4 18409728461137011345 522135 26 14129058110543231664 5374978 207 15697998522389755570 57483677 66 18342736317337455351 > <PUBCHEM_SHAPE_MULTIPOLES> 235.22 13.55 1.05 0.77 13.24 0.05 0 1.96 1.14 -0.99 -0.21 -0.49 0.03 0.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 428.516 > <PUBCHEM_SHAPE_VOLUME> 151.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB017000 (Hexyl 2-methylpropanoate)