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Showing structure for FDB031117 (phytol)
5280435 -OEChem-09032120143D 61 60 0 1 0 0 0 0 0999 V2000 1.3343 4.3432 1.1780 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5197 -2.9023 -0.5366 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0207 -2.7815 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7154 -1.1451 -0.0565 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6228 -2.4286 0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1505 -2.2797 0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2045 -1.5597 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0803 0.2180 0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7244 -1.5911 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3436 -0.2141 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0074 -4.0338 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5602 1.3677 -0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2420 -1.1192 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8632 -0.1169 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8666 2.6861 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6531 -1.0782 0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3881 1.3102 -0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3502 2.7519 -0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8757 2.5558 -1.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5237 2.9559 0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9698 3.0614 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7894 -3.1744 -1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4579 -3.7262 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3092 -2.0217 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4922 -1.3782 -1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1690 -1.5233 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3868 -3.2310 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5874 -3.2339 0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4882 -2.1238 1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7732 -0.7763 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0019 -1.2727 0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2820 0.4630 1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9942 0.1406 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9520 -1.9024 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1704 -2.3257 0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8466 0.5228 -0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1221 0.0825 0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9318 -3.7629 1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4204 -4.9442 0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0519 -4.2855 0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3762 1.1251 -1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6398 1.5129 -0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7032 -0.4483 -0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6661 -2.1150 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5380 -0.7912 1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0529 -0.4097 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1562 2.9425 0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2895 3.4846 -0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4425 -0.8994 1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7305 -0.9545 0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4144 -2.1217 0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2446 1.6708 0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8630 1.9933 -0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4566 1.3636 -0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9935 1.5094 -2.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4609 3.1792 -2.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1695 2.8292 -1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9775 3.0721 1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 2.3003 1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4224 2.9352 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 4.3728 1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 61 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 2 22 1 0 0 0 0 3 5 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 15 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 46 1 0 0 0 0 15 18 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 21 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5280435 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 22 75 64 69 9 92 21 39 67 23 97 46 96 86 94 95 57 17 13 30 44 73 6 60 62 80 18 3 35 42 19 24 12 34 87 38 56 11 16 71 25 90 40 37 84 2 91 63 52 81 28 68 29 89 15 82 32 78 51 5 10 49 76 26 98 20 36 8 77 31 48 59 58 45 85 55 33 50 43 61 79 70 41 27 54 65 88 53 93 4 14 74 7 83 72 66 47 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.68 15 0.14 18 -0.28 19 0.14 20 -0.29 21 0.42 58 0.15 61 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 1 11 hydrophobe 1 13 hydrophobe 1 19 hydrophobe 3 14 16 17 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 005092B300000001 > <PUBCHEM_MMFF94_ENERGY> 20.4937 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.448 > <PUBCHEM_SHAPE_FINGERPRINT> 10670039 82 18263662714012194790 12038231 1 16393526161779605640 12596602 18 17022904605163877746 12645989 146 18272371996839450446 13140716 1 18122638399124673891 13402501 40 18411980277756097345 13615921 28 16916794036211767681 14251757 5 18192728936863824182 14251764 38 18048876299537814594 14466204 15 18410569583417128306 14647877 51 18197776811626632712 20765182 40 18338508652363366306 23558518 356 17261023325624304969 3524813 1 18272365390883784627 5047190 48 17260455398273949176 5047190 69 18341602721381682904 6433294 58 18195531617514989412 9543594 6 17907581681168389516 9981440 41 18260552182273904779 > <PUBCHEM_SHAPE_MULTIPOLES> 426.3 10.09 5.86 1.02 9.37 2 -0.12 -1.24 0.13 -0.99 0.93 -0.15 0.52 0.98 > <PUBCHEM_SHAPE_SELFOVERLAP> 784.946 > <PUBCHEM_SHAPE_VOLUME> 270.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB031117 (phytol)