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Showing structure for BMDB0062585 (3E-tetradecenoic acid)
5312398 -OEChem-12272214523D 42 41 0 0 0 0 0 0 0999 V2000 -7.5230 1.4262 0.4424 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5977 1.8448 -0.6848 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7841 -0.5964 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9357 0.2763 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 -0.1755 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3117 -0.1878 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2742 -1.0906 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4599 0.6921 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0916 -0.6876 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8408 0.1879 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2401 -1.5638 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9443 1.1001 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5758 -1.1834 0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6481 -0.7470 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9807 -0.3673 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3096 1.0720 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7647 -0.5628 -1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9748 -1.6394 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9252 0.2767 1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7695 1.3127 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4512 -0.1708 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2038 0.8536 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3242 -0.2007 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4777 -1.2204 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4954 -2.1225 0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2274 -1.0814 -1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4159 0.7441 1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3160 1.7144 -0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2935 0.3592 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0532 -0.7360 1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9997 -0.8255 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8973 0.1321 -1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0422 -2.6107 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2713 -1.5141 -1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9328 1.1529 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8302 2.1148 -0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9232 0.7225 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6624 -1.2772 1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5608 -0.6689 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7519 -1.0106 -0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9887 -0.4829 1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7446 2.3594 0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 42 1 0 0 0 0 2 16 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 2 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5312398 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 12 23 34 45 5 15 29 42 28 47 36 14 40 19 37 24 26 46 2 41 44 32 43 13 4 21 6 50 49 3 27 11 25 22 8 48 7 39 31 17 9 18 16 20 30 33 35 38 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.65 11 0.14 13 -0.29 14 -0.29 15 0.2 16 0.66 2 -0.57 38 0.15 39 0.15 42 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 12 hydrophobe 1 2 acceptor 3 1 2 16 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 00510F8E00000001 > <PUBCHEM_MMFF94_ENERGY> -0.3274 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.356 > <PUBCHEM_SHAPE_FINGERPRINT> 10730089 173 18410292502054564129 11315181 36 17131838702289566411 12091667 2 18409730694631281731 125118 31 18337111267795743992 13073987 5 14418395665061057714 13288520 33 9871747993037159875 13964095 4 18343021099127474586 14123256 10 13614524064734211759 14251764 18 17894346687615702370 14251764 46 18113336431921792755 14428016 248 17386012797742181828 14429380 56 15267336350015558144 14729087 3 18411135839888224960 15048467 5 18409729560337584583 155225 1 18412263905587985961 155225 5 18195245516859046593 15716309 27 11530487735568589971 17093844 174 18411420647986865779 20281389 69 18259984851421354301 20621476 66 18334860532236805150 20621476 8 18412266130132794230 21095086 128 10231764384060473704 21150785 3 13686299080463581002 21267235 1 11169909481667226950 21304253 13 18261392286683000284 220451 1 16588018048574863138 22288116 15 17131258165135807791 23521765 1 18342176696236700994 246663 6 11891329846981490874 28498 318 18202568363711120902 33532 11 9655310224468792948 4325135 7 11959732668036145049 5385378 56 17240476980023411826 59567204 34 18412544289094663129 59682541 35 11963392968879666852 5969126 39 14476966661819667419 8209 1 17632580474403112394 > <PUBCHEM_SHAPE_MULTIPOLES> 317.53 27.5 1.47 0.7 23.4 0.31 -0.01 14.68 0.9 -2.48 -0.08 -0.09 0.02 0.5 > <PUBCHEM_SHAPE_SELFOVERLAP> 580.267 > <PUBCHEM_SHAPE_VOLUME> 201.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0062585 (3E-tetradecenoic acid)