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Showing structure for FDB016401 (2-Decenoic acid)
5282724 -OEChem-09032123593D 30 29 0 0 0 0 0 0 0999 V2000 5.3730 0.4413 -0.9935 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7502 -1.2700 0.3809 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7940 -0.3383 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6571 0.5813 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1834 0.2845 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2998 -0.1202 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3227 -0.6600 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8762 0.7411 0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6782 0.0095 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2034 0.0436 0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 0.5143 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5036 -0.2270 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6435 -0.6112 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7544 -1.2705 0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6569 1.4950 -0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 0.8817 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3144 0.5976 1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2408 1.1933 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1366 -0.4115 -0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3223 -1.0493 0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2037 -0.9793 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2844 -1.5610 0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8891 1.6761 0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7177 1.0213 1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8397 0.3138 0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7587 0.8975 -0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4792 -0.6820 -0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 -0.8786 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1477 1.4358 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2408 -0.0123 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 30 1 0 0 0 0 2 12 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 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 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 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 2 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5282724 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 55 5 9 40 24 57 28 21 60 35 17 36 56 29 54 8 10 11 49 45 26 59 41 19 37 52 38 32 27 7 20 34 12 46 14 58 4 3 13 42 43 30 6 22 2 53 48 44 33 16 25 15 47 39 50 51 23 31 18 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.65 10 -0.29 11 -0.14 12 0.71 2 -0.57 28 0.15 29 0.15 30 0.5 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 1 9 hydrophobe 3 1 2 12 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00509BA400000001 > <PUBCHEM_MMFF94_ENERGY> 3.8852 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.353 > <PUBCHEM_SHAPE_FINGERPRINT> 10354089 29 10665228150832520910 114248 4 17458345247098964496 117890 112 11458418033885992407 12714333 28 15647051577343145453 14123238 8 18411420609110139429 1420 363 17203611497409657895 14251718 22 16732984245543798995 14252887 29 14908191845500284652 15048467 5 12468356851683291799 15242439 84 18186519925591945089 17834072 33 18409165532357765645 17834076 25 13117998898871157489 187816 3 18040716970151231193 20605781 2 13912322390986505449 20645477 70 18114461159271103682 20767249 13 15626224624053243001 20767249 213 10881403132022301227 21130983 4 11746937564642799919 212847 35 11025800903514170398 23218964 4 18202561774782583761 23402539 116 13183018506548606705 42 15 13686301278933058992 42788 4 17821727234872846965 449060 50 8286204954667090289 522135 26 18259983773764254298 57483677 66 18343860035200347527 59345606 91 13045938006572633391 8209 1 18412544314578857149 > <PUBCHEM_SHAPE_MULTIPOLES> 235.22 15.78 0.88 0.77 8.47 0.05 -0.04 2.94 -2.82 -0.24 0.08 -0.52 -0.01 -0.34 > <PUBCHEM_SHAPE_SELFOVERLAP> 430.826 > <PUBCHEM_SHAPE_VOLUME> 149.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB016401 (2-Decenoic acid)