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Showing structure for BMDB0062591 (10E-heptadecenoic acid)
5312434 -OEChem-12272214533D 51 50 0 0 0 0 0 0 0999 V2000 6.1563 -0.4727 -1.4521 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 0.1829 0.5979 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8841 -2.2524 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4313 -1.5762 0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0059 -2.0453 1.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3212 -2.7221 1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5694 -1.6850 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9101 -2.2499 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8617 -0.9533 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7132 2.3977 -1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9283 2.2613 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9682 1.5252 -1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6405 3.0880 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1680 -0.7713 -0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9357 -1.0265 -0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6750 0.0536 -1.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1771 2.8897 1.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4453 3.7285 1.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2210 -0.3721 -0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7089 -3.3261 0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1841 -1.8511 -0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7717 -1.9985 1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2340 -0.5139 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6892 -2.4564 2.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1689 -0.9732 1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0557 -2.5534 1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1658 -3.8070 0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7954 -2.7463 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2107 -1.2940 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2635 -2.5600 -1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8669 -2.7637 -0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6322 0.0993 0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2511 -1.3754 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6652 1.2096 0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5706 2.5585 0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0462 2.1638 -2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0095 3.4467 -1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6706 1.8109 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4680 1.7400 -2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8929 4.1499 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0205 2.8189 -0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8169 -0.3703 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1502 -2.0749 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5828 -0.5213 -1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0382 -0.3472 -2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4427 3.1407 2.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 1.8333 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1084 3.4765 0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9876 3.5487 2.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2097 4.7958 1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0032 -0.0504 -1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 51 1 0 0 0 0 2 19 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 7 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 14 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 15 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 2 0 0 0 0 14 42 1 0 0 0 0 15 19 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5312434 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 23 80 53 2 35 38 36 61 68 19 32 14 18 46 63 65 24 73 56 4 17 78 51 10 49 71 62 34 15 72 37 75 5 58 42 74 48 11 22 77 79 29 41 44 69 59 9 16 52 6 67 26 20 27 3 55 33 13 43 31 47 25 66 30 70 28 54 8 40 57 50 60 45 64 21 76 39 12 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.65 12 0.14 14 -0.29 15 0.06 16 -0.29 19 0.66 2 -0.57 42 0.15 45 0.15 51 0.5 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 3 1 2 19 anion 3 10 12 16 hydrophobe 3 11 13 17 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 00510FB200000001 > <PUBCHEM_MMFF94_ENERGY> -0.0356 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.514 > <PUBCHEM_SHAPE_FINGERPRINT> 108634 29 18412266095619906166 13402501 40 18338790221185850545 14123250 116 17909552757360500617 14251757 17 18338790216943689632 14251757 5 18334017198138819091 14251764 75 17760082918046922093 14647877 51 18268423719208306264 14931854 50 18264194830184024837 17357779 13 18130785668131554178 20531524 4 18194372590082112793 20642791 35 18337372921598168791 20765182 40 18337380574781478106 21141583 151 18267857286204693059 23557571 272 18410586067343361366 238918 7 17765411528898273952 445580 37 18114196241736009590 469060 322 17387441015553103907 6299153 45 17677885726809577850 > <PUBCHEM_SHAPE_MULTIPOLES> 379.27 11.05 4.67 1.47 15.93 3.85 0.05 -4.15 -5.11 -2.79 2 -0.16 0.47 2.45 > <PUBCHEM_SHAPE_SELFOVERLAP> 695.347 > <PUBCHEM_SHAPE_VOLUME> 239.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0062591 (10E-heptadecenoic acid)