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Showing structure for FDB023612 (15H-11,12-EETA)
57355067 -OEChem-10181911353D 56 56 0 1 0 0 0 0 0999 V2000 -0.7624 4.1202 0.5326 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 2.5158 -1.3773 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5446 -2.2216 0.2278 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1042 -4.1401 -0.8034 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6595 3.3469 -0.2748 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5951 2.6968 0.5605 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0795 3.3793 0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 2.0315 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8103 2.2684 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9165 1.5560 -0.6356 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9359 2.2642 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8519 0.8479 0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9685 0.0790 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8957 -0.6776 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5958 1.3954 0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0556 -1.3802 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4605 0.2889 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9377 -2.1260 0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0237 -1.0499 0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2644 -3.4251 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6970 -2.0847 -0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8204 -3.7782 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7752 -2.7734 0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3796 -3.1335 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5526 3.4216 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9090 2.1934 1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5252 4.3262 -0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1097 3.3967 1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2288 1.2716 -0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 3.0252 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5134 0.8314 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0149 2.1784 -1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2759 0.1513 0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3147 1.5816 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5232 -0.6351 -1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5695 0.7776 -0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2997 0.0266 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3070 -1.4166 1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5272 1.4948 1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6645 -2.0876 -0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6610 -0.6442 -0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4786 0.2969 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4903 0.4676 0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0717 3.1373 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3683 -1.4399 1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -2.8914 1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7607 -2.6212 0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9930 -1.1758 1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9374 -4.1893 -0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3675 -3.4681 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7369 -1.9689 -1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5860 -4.7702 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7524 -3.8754 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7848 -2.7265 1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9912 -1.7769 -0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4484 -2.4657 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 10 1 0 0 0 0 2 44 1 0 0 0 0 3 24 1 0 0 0 0 3 56 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 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 7 11 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 3 0 0 0 8 29 1 0 0 0 0 9 10 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 11 15 2 3 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 2 3 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 57355067 > <PUBCHEM_CONFORMER_RMSD> 1.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 31 26 9 107 117 6 84 28 77 39 59 99 46 74 47 114 67 41 89 10 3 100 50 55 83 8 101 7 40 119 104 35 45 20 75 57 69 71 80 36 5 19 105 11 87 61 49 82 97 109 29 58 18 92 4 68 120 32 13 94 115 102 103 98 76 30 12 81 72 44 43 90 27 23 62 106 96 86 64 2 56 73 91 70 16 53 108 88 111 118 17 48 63 116 65 42 113 34 112 38 66 78 52 110 93 24 51 21 79 33 85 25 37 22 54 14 60 15 95 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.3 10 0.42 11 -0.29 15 -0.29 17 0.28 19 -0.29 2 -0.68 20 0.14 21 -0.29 23 0.06 24 0.66 25 0.1 26 0.1 29 0.15 3 -0.65 30 0.15 32 0.15 39 0.15 4 -0.57 44 0.4 48 0.15 5 -0.05 51 0.15 56 0.5 6 0.09 7 0.23 8 -0.19 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 12 13 14 16 hydrophobe 4 20 21 22 23 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 3 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 036B2B3B00000001 > <PUBCHEM_MMFF94_ENERGY> 11.9173 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.73 > <PUBCHEM_SHAPE_FINGERPRINT> 11135609 99 18411417298708745428 11374522 175 16396046921342796471 12645989 146 18198623435416886455 14251757 5 18048891971973652749 14289585 56 17022893532564050860 14647877 51 18054514603628605086 14866123 147 18410853239841469110 15274700 232 18050295761298953414 15326923 133 17842280255312868870 16719943 64 18410293571221865506 17627616 140 18189324681065612755 238918 7 18131074826652069062 338550 245 18335144193562775380 373842 8 18192989314661301970 6437827 68 18410576205707578486 > <PUBCHEM_SHAPE_MULTIPOLES> 470.43 16.57 6.63 0.82 28.91 1.44 0.05 9.49 -2.14 -6 0.31 0.47 -0.1 -1.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 899.879 > <PUBCHEM_SHAPE_VOLUME> 287.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB023612 (15H-11,12-EETA)