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Showing structure for FDB002433 (epsilon-Tocopherol)
9844470 -OEChem-09042102573D 72 73 0 1 0 0 0 0 0999 V2000 1.7159 -2.2619 -0.8504 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9594 1.0047 2.9944 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 -1.7062 -2.0779 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1208 -0.5953 -2.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2347 -1.2302 -1.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3059 0.5203 -1.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5890 -0.0586 -0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1851 -2.8653 -3.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2755 -1.3905 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1064 -2.3437 -1.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1474 0.7495 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5506 -1.9133 1.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5070 -1.8569 -1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4124 0.2277 2.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1174 -1.1044 2.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4765 2.1853 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2541 -3.3415 1.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3740 -2.2724 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7918 -1.7655 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9698 -3.3554 0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9366 -0.6325 1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2370 0.6304 0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2573 1.2829 1.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6237 2.5691 0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1290 2.4043 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7400 0.7595 2.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 3.6849 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3641 4.0548 -1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7994 3.2498 -2.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2842 5.3704 -1.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1105 -1.0187 -2.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7300 -0.1841 -3.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2518 -0.3932 -1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6640 -0.8601 -2.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1333 1.1524 -1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4065 1.1432 -1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 -3.7751 -2.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -2.5959 -4.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2085 -3.1521 -3.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -2.7075 -0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1848 -3.1813 -1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8694 -1.1057 -1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -1.5105 3.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3887 2.2547 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6337 2.7654 1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 2.6839 -0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 -3.5421 1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8150 -4.0082 0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5314 -3.5937 2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4504 -2.5965 0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1632 -1.4197 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7932 -2.9240 1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7713 -4.0972 0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0791 -3.9147 0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6084 -0.9980 2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0032 -0.3983 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0693 0.4727 3.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5891 1.0567 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7836 3.3485 1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1319 2.9179 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9622 1.5857 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 2.1212 1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3299 1.5763 3.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5188 0.3047 3.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9403 0.0311 2.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 4.3660 0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4671 3.8447 -3.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3395 2.3382 -2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 2.9588 -2.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1797 5.2049 -2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4093 6.0011 -2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5877 5.9277 -0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 14 1 0 0 0 0 2 57 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 23 2 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 27 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 28 2 0 0 0 0 27 66 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9844470 > <PUBCHEM_CONFORMER_RMSD> 1.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 10 26 85 53 6 86 16 67 32 65 3 84 41 39 4 90 82 24 14 89 42 57 83 27 54 13 34 33 52 72 15 7 79 1 45 30 70 35 19 25 46 28 50 74 51 47 2 44 64 58 43 63 60 21 8 38 69 66 61 77 36 71 29 81 17 12 48 80 20 5 40 55 68 62 76 18 9 56 87 31 49 59 91 75 22 78 73 88 11 23 37 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.36 10 0.14 11 -0.14 12 -0.14 13 -0.29 14 0.08 15 -0.15 16 0.14 17 0.14 18 -0.28 19 0.14 2 -0.53 20 0.14 21 0.14 22 -0.29 23 -0.28 24 0.14 25 0.14 26 0.14 27 -0.29 28 -0.28 29 0.14 3 0.28 30 0.14 42 0.15 43 0.15 57 0.45 58 0.15 6 0.14 66 0.15 7 -0.14 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 donor 1 20 hydrophobe 1 26 hydrophobe 3 28 29 30 hydrophobe 4 18 19 21 22 hydrophobe 4 23 24 25 27 hydrophobe 6 1 3 4 6 7 9 rings 6 7 9 11 12 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 9 > <PUBCHEM_CONFORMER_ID> 009636F60000000A > <PUBCHEM_MMFF94_ENERGY> 63.5939 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.712 > <PUBCHEM_SHAPE_FINGERPRINT> 10032420 55 16453543485561681405 11421498 54 17823442451379228958 11513181 2 17275118214784423655 11595378 159 18335708208689399139 12104220 1 18115848833476696336 12786520 15 17617420240127623488 13965767 371 17988630930831846418 14725015 67 17906177244321470097 15297060 5 17486801784826033616 15975801 100 18264222343998230412 17921350 177 17979634533430086314 17974551 9 17249200302792029891 17977149 70 18055668090489912692 19319366 153 16750428285059948693 20764821 26 16610269607956338409 23419403 2 12451372824307337750 35225 105 17826800226619863157 469060 322 18047722027156155752 474144 1 17905886238464520565 4742675 86 17700662178180580549 508706 21 17764033463140001975 > <PUBCHEM_SHAPE_MULTIPOLES> 605.65 7.86 5.85 3.09 5.66 6.4 0.38 -2.95 -5.25 1.14 2.63 -2.35 -0.58 -0.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 1231.922 > <PUBCHEM_SHAPE_VOLUME> 353.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB002433 (epsilon-Tocopherol)
