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Showing structure for FDB028372 (DHAP(8:0))
53481029 -OEChem-09042100123D 40 39 0 0 0 0 0 0 0999 V2000 -6.5751 0.1795 0.0371 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.2283 0.1107 -0.0608 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9432 -1.8759 -0.0231 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0287 0.6650 -0.0092 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4990 1.5554 -0.0788 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6374 -0.7749 1.3410 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6672 -0.8655 -1.1936 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5863 1.2880 0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9597 -0.3492 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6473 0.4371 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1689 0.5869 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4381 -0.5012 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4803 -0.1973 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1114 0.2575 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6846 0.7309 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9038 -0.6536 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4618 -0.6145 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6426 0.3346 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0110 -0.3134 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9890 -1.0178 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0080 -0.9805 -0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5863 1.0541 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6257 1.1183 -0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1273 1.2675 -0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1327 1.2061 0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5110 -1.1375 -0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4548 -1.1753 0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5135 -0.8301 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5392 -0.8618 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0456 0.9084 0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0651 0.8771 -0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6990 1.3578 0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6728 1.3858 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6114 0.1491 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5318 -1.2586 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5060 -1.2090 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0811 -0.8937 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1100 -0.9726 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5043 -1.1368 1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5419 -1.2378 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 16 2 0 0 0 0 4 19 1 0 0 0 0 5 18 2 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53481029 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 104 88 120 37 51 11 74 121 31 26 80 102 49 89 77 60 71 118 106 135 124 53 40 137 19 41 39 58 35 69 109 83 98 91 72 23 6 59 24 117 107 12 130 79 47 54 108 34 105 114 111 92 126 64 94 136 119 55 116 62 101 99 123 122 110 85 113 18 90 128 134 103 86 17 42 87 131 32 25 28 16 43 129 9 73 63 20 112 15 76 82 65 14 52 84 125 48 81 75 45 57 38 68 96 138 67 78 66 100 56 7 132 95 46 4 33 50 61 13 10 29 22 27 97 8 5 127 44 93 115 36 70 30 2 21 3 133 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 1.51 14 0.06 16 0.66 17 0.34 18 0.45 19 0.34 2 -0.43 3 -0.57 39 0.5 4 -0.55 40 0.5 5 -0.57 6 -0.77 7 -0.77 8 -0.7 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 15 hydrophobe 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 10 12 14 hydrophobe 3 9 11 13 hydrophobe 4 1 6 7 8 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 03300E4500000001 > <PUBCHEM_MMFF94_ENERGY> -23.0234 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.721 > <PUBCHEM_SHAPE_FINGERPRINT> 10299344 5 9871750200259791100 106641 1 17530968003357102504 10968037 39 18341892992119001967 11315181 36 17458349645404146449 11638347 137 16370721510006206904 12091667 2 18413952785348925391 13533116 47 17385995131644725850 13885169 127 10809334538436225206 13964095 4 12031791353016722339 14123256 10 18413108355538413132 14251764 18 18335417963742631754 14251764 46 18410573985151451144 155225 1 18413107247068079417 15690457 1 10737286857636516608 18006028 8 11818992985332525398 20281389 69 18260263050171753772 21150785 3 17346598582598012958 22224240 67 15285358436242232096 23521765 1 18341894095798944364 246663 6 8214142967431428160 33684 2 18410573980861758596 4325135 7 18273213097047306061 5283156 175 11095889268332574180 59567204 34 18340768136064311985 59682541 35 18186523232885685160 67123 10 18273494589915964156 8209 1 18343301466413943108 > <PUBCHEM_SHAPE_MULTIPOLES> 353.78 29.26 1.13 0.72 24.68 0.05 -0.03 -5.63 -0.77 -0.69 0.02 -0.82 0.1 0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 654.08 > <PUBCHEM_SHAPE_VOLUME> 221.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB028372 (DHAP(8:0))
