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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
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Showing structure for FDB004616 (24-Methyllophenol)
157009886 -OEChem-03242319133D 80 83 0 1 0 0 0 0 0999 V2000 -7.7918 -1.1280 0.7578 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7077 0.1363 -0.7453 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0813 1.1072 0.1572 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0881 -0.4729 0.1993 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6227 -0.6401 -0.1553 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1536 0.5296 -0.3547 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5747 0.9591 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3973 0.5690 0.4704 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3211 -1.2959 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1887 -1.5343 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 2.4468 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1078 2.0702 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1531 -1.9560 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9437 0.4256 0.3908 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8989 1.8983 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2621 0.0273 -1.2689 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4459 0.3587 -2.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4041 1.9999 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8370 -0.6973 -1.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6655 -2.1058 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3987 -0.9212 0.9851 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6664 0.4592 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6636 1.5861 1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -1.5016 -1.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0399 -0.1067 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4781 0.2450 1.0314 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5838 -0.4654 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5947 -0.0076 2.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0043 0.0059 0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5081 -1.9914 0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 0.8408 1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9840 -0.6598 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3253 0.1458 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1441 0.5896 1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6003 -1.4880 0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8118 -2.0600 -0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4061 -1.5820 -1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4198 -2.5282 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4951 3.1240 0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 2.9625 -0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4951 2.5571 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7103 2.4192 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8749 -1.9958 1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6850 -2.8265 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2671 0.4673 -0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2605 2.7315 0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2987 2.0496 -1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1376 0.4389 -2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8421 1.3162 -2.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9038 -0.4256 -2.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6222 0.3592 -2.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0061 3.0028 -0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2845 0.0894 -2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8887 -0.5908 -1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5088 -1.6570 -2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9755 -3.0310 0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9700 -2.2335 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2383 -0.9153 2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7391 1.5527 -0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3918 0.1243 -1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3345 1.6793 2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7483 1.4355 1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4799 2.5384 0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0176 -1.9865 -0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -1.8286 -2.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1609 -1.8948 -1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3539 0.3233 1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8888 -1.1880 0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0414 -1.9608 1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6100 1.3263 0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4213 -0.2212 -0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8685 0.6034 3.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4000 -1.0541 2.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5856 0.2608 2.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3172 -0.3004 1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0742 1.0967 0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7215 -0.4158 -0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2861 -2.4613 -0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5521 -2.3867 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6643 -2.3240 1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 69 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 32 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 33 1 0 0 0 0 7 18 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 20 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 21 1 0 0 0 0 14 23 1 0 0 0 0 14 45 1 0 0 0 0 15 18 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 22 25 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 26 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 70 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 157009886 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 13 91 122 10 95 83 123 49 40 138 63 157 19 64 94 143 121 146 105 85 29 74 141 127 111 1 37 21 118 137 71 62 153 30 98 70 22 115 106 17 114 68 41 144 158 58 2 120 107 81 109 145 38 147 56 84 101 61 110 6 92 44 126 55 12 51 53 77 88 66 33 15 99 52 131 79 73 159 135 3 125 142 76 57 20 14 72 39 103 69 151 43 35 46 150 67 25 87 34 8 42 23 129 75 149 140 54 78 7 36 32 65 11 86 47 48 16 96 124 90 116 119 97 9 27 108 59 148 80 82 112 134 155 89 100 154 60 31 18 128 4 24 136 93 28 113 130 104 5 132 26 45 133 50 152 162 161 117 102 156 160 139 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.68 15 0.14 18 -0.29 21 0.28 3 0.14 4 0.14 52 0.15 69 0.4 7 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 24 hydrophobe 1 28 hydrophobe 3 27 29 30 hydrophobe 5 16 22 25 26 27 hydrophobe 5 2 3 6 11 12 rings 6 2 3 4 7 9 10 rings 6 4 5 7 8 15 18 rings 6 5 8 13 14 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> -1 > <PUBCHEM_CONFORMER_ID> 095BC7DE0000000D > <PUBCHEM_MMFF94_ENERGY> 95.8272 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.85 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17917711322991504504 10076449 9 11386373625751143029 10299344 5 17967253105183836458 10319926 262 18341325673498324641 10533779 47 17775013354239674074 11135926 11 18408316670964450239 11456790 92 18270134487024738689 11646440 116 18060704996137764440 11719270 70 18343024385110162126 12035758 1 18059855090496923120 12166972 35 17168146770998602148 12236239 1 17676492760965951557 12516196 113 18343305868243926448 12838862 33 18341040832174783573 13540713 4 17843130203818356892 13668630 136 17240202127627424802 13673619 4 16877939451712894628 13685833 64 17967250914449854576 13782708 43 17676205818163602658 14028597 1 18113897117889314792 14068700 675 18113622308828817925 14251764 18 18114186354135393308 14394314 77 18335985263912848921 14849402 71 18267868474621782400 15183329 4 8214147365578068916 15198563 99 13479400640123480670 15301273 46 17918280835923901692 15961568 22 11887683870001965483 16994733 274 13038913213339338227 18603816 31 17604148237786440051 20105231 36 18202569459091526358 2026 5 15647878325184764722 21033648 29 17561073705156236403 21130935 74 18272090487497557138 21150785 3 10881403132059211600 21267235 1 18407762534631325966 21792934 111 18201440242145409169 22122407 14 14692572182392442898 22224240 67 16702303464075827839 23522609 53 17897758467965807693 23559900 14 18341336690237417349 23569914 152 13339176623265319986 23569943 247 16588571024891446529 24771293 8 17702937158418409680 249057 3 14634876374644015082 2838139 119 14549015499083838754 3004659 81 18261686942855930308 335352 9 18410858776444437909 3383291 50 18260830427250625082 350125 39 18411991281974441509 3633792 109 12396302556417702502 392239 28 16845287272146022648 397830 11 17202756154704626522 4093350 32 16056609711735248708 4340502 62 17847063281486016326 437815 12 13406794411368209614 504579 68 11674873403394388191 5104073 3 17987243235446037810 5758199 1 14117519835421130414 5937810 71 11025785484302815167 6081469 158 17821725066510637303 9953998 17 17489584592931883038 > <PUBCHEM_SHAPE_MULTIPOLES> 611.52 22.44 2.14 1.45 23.25 0.23 -0.04 -6.55 11.19 -1.85 0.03 1.23 -0.1 0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 1262.536 > <PUBCHEM_SHAPE_VOLUME> 349.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB004616 (24-Methyllophenol)
