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Showing structure for LMDB00996 (10E,15Z-Octadecadienoic acid)
101217324 -OEChem-10111911283D 52 51 0 0 0 0 0 0 0999 V2000 -5.0656 1.7877 1.0699 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9756 0.3526 -0.4369 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1564 -2.7899 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3138 -1.8126 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2131 -2.1934 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6895 -2.4326 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3739 -3.1626 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8922 -1.5290 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7187 -2.5125 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8720 -0.2196 0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0782 -1.2589 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 1.1465 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7325 2.2966 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3662 -0.0544 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2804 1.9261 0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0807 0.6372 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 3.0456 0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2327 3.0228 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2895 1.8756 -1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3088 1.8747 -2.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3171 -3.6843 -0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1585 -3.1196 1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1645 -0.9507 0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2834 -1.4407 -1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2170 -1.8751 -1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3489 -1.2919 0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7336 -2.7559 1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7943 -3.3403 -0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2401 -4.0645 -0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3766 -3.4771 1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9231 -1.3077 -1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8119 -2.0823 0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7433 -2.3115 -1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5101 -3.2489 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9871 0.3697 0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8603 -0.4334 1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1021 -1.3701 1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7174 0.8993 1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7266 1.4730 0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0361 3.1577 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8067 2.6141 -0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3576 0.0757 -1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9882 1.0392 0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2019 1.6608 1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5326 3.9801 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3406 3.9452 -0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0762 0.9220 -0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3811 1.9517 -1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8489 2.3476 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0799 2.8055 -3.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1007 1.0439 -3.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3974 1.7586 -2.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 49 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 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 16 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 2 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 101217324 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 51 72 53 19 46 12 35 37 6 77 1 28 83 62 27 92 57 33 82 17 90 34 4 20 9 95 76 15 11 88 8 42 85 89 87 94 23 54 25 40 69 70 65 75 58 60 52 99 101 71 84 56 73 66 74 100 43 96 7 64 93 26 97 32 21 50 41 49 30 78 59 67 61 79 22 10 86 55 13 18 98 5 29 81 102 39 45 91 14 63 16 31 68 36 38 80 24 47 3 48 44 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.65 10 0.06 11 -0.29 12 0.14 14 -0.29 15 0.14 16 0.66 17 -0.29 18 -0.29 19 0.14 2 -0.57 37 0.15 42 0.15 45 0.15 46 0.15 49 0.5 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 3 1 2 16 anion 5 12 13 14 15 17 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 0608742C00000002 > <PUBCHEM_MMFF94_ENERGY> 2.8576 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.43 > <PUBCHEM_SHAPE_FINGERPRINT> 10708813 3 18342466966557237608 12422481 6 18263338392267406088 12717326 135 15866016986828898277 13075007 39 17896341240605638091 13402501 40 18409163307860150858 144659 178 18337118873281284685 14790565 3 17832430070226934812 15210252 30 18041856120285383484 15256400 18 18411419552901924369 16760501 71 18412271644770822691 17093844 170 18340484560552369752 20429552 37 18410292493422223813 20567600 299 18199748209914852290 20621476 13 18339082700132517722 21585483 110 18264200310684003037 3014063 31 18339361868653534106 338550 245 18335425685519239284 550186 83 17822555188588081728 6443956 14 18410015459362809652 > <PUBCHEM_SHAPE_MULTIPOLES> 399.85 11.33 4.75 1.17 11.49 0.43 -0.71 -1.02 2.88 -2.6 -0.17 0.01 -0.93 0.33 > <PUBCHEM_SHAPE_SELFOVERLAP> 739.808 > <PUBCHEM_SHAPE_VOLUME> 250.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for LMDB00996 (10E,15Z-Octadecadienoic acid)
