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Showing structure for FDB016565 (Ethyl methyl-p-tolylglycidate)
5362581 -OEChem-09042108273D 32 33 0 1 0 0 0 0 0999 V2000 -0.8220 2.3317 0.7046 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4266 -0.7061 -0.2805 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9441 0.0841 1.8359 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2402 1.7707 -0.4722 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6498 1.4643 -0.0808 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8468 0.7715 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 2.7716 -1.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0128 0.2276 0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7752 -0.4714 -0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9355 1.0786 0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7922 -1.4076 -0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9526 0.1426 0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8810 -1.1005 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8127 -1.9682 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9685 -2.1010 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2431 -2.8879 -0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4500 1.9303 -0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0775 2.2856 -2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8101 3.5077 -1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9273 3.3265 -1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0551 -0.7192 -1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0041 2.0442 1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7279 -2.3703 -1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7967 0.3945 1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9623 -2.4080 0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6440 -1.8220 0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4307 -1.9913 1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5805 -3.1235 0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7409 -1.9737 -0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5451 -3.8646 -0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0811 -2.4529 -1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4269 -3.0287 -1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5362581 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 49 27 72 57 9 54 34 92 44 35 83 78 3 7 88 48 65 53 52 90 11 46 13 77 33 66 91 74 84 59 60 67 55 51 76 81 58 37 18 73 86 56 36 85 4 82 80 89 10 24 29 25 20 62 47 8 26 70 71 12 32 40 17 61 39 45 30 2 6 15 23 63 75 31 79 41 42 22 28 14 87 69 43 5 50 64 21 19 38 68 16 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.3 10 -0.15 11 -0.15 12 -0.15 13 -0.14 14 0.28 15 0.14 17 0.1 2 -0.43 21 0.15 22 0.15 23 0.15 24 0.15 3 -0.57 4 0.09 5 0.05 6 -0.03 7 0.09 8 0.72 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 3 acceptor 6 6 9 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 0051D39500000001 > <PUBCHEM_MMFF94_ENERGY> 29.7599 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.228 > <PUBCHEM_SHAPE_FINGERPRINT> 12138202 97 17682670723502555500 12400797 245 18270959175567541726 12500047 106 17683797710310209468 12633257 1 17987806193862787074 13004483 165 18339344319386040375 13083527 12 18191848227659793192 13931106 250 18046604751258585670 14251705 54 18122626321175724235 14787075 74 16767315606525135753 16945 1 18128267696188528516 17834072 14 18339344371030766311 20361792 2 18040445398941745929 20524608 308 17973720277316371236 20645477 70 17756697904049582903 20871998 184 18046358426405001573 21501502 16 18337961099582896680 23388829 49 18125160682492021693 23419403 2 17628318788650323337 257057 1 18339074990539425767 4175511 335 17614844441255730783 549884 4 11675146116458330663 568465 68 17346024568455747218 6338986 31 18337107964237451479 81228 2 18263371299974504857 8809292 202 18267304218786546394 > <PUBCHEM_SHAPE_MULTIPOLES> 311.66 5.46 3.18 1.18 1.38 0.02 -0.07 5.43 -0.73 -1.42 0.98 -0.35 -0.31 -0.41 > <PUBCHEM_SHAPE_SELFOVERLAP> 649.23 > <PUBCHEM_SHAPE_VOLUME> 179.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB016565 (Ethyl methyl-p-tolylglycidate)