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Showing structure for FDB023577 (Loratadine)
3957 -OEChem-10042217103D 50 53 0 0 0 0 0 0 0999 V2000 -3.8155 -5.0246 0.1273 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0284 -0.7628 -0.2382 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0836 1.5199 -0.1345 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0509 0.4133 -0.3468 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4869 2.4290 1.4314 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3457 0.3090 0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 1.5838 0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 -0.9476 0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9887 0.2956 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 1.6411 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2929 -0.8347 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7066 -1.0010 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6404 1.6187 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7617 -1.2108 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3295 -0.1847 -1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4914 1.0440 -1.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3614 1.9818 -0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3501 -2.0566 1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4423 0.4752 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4048 -2.4696 -0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9533 3.2474 -0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9935 -3.2933 1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0218 -3.5014 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8135 4.0951 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0770 3.6430 1.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4559 -0.7860 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9292 -2.2238 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6037 2.5248 0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5849 1.5934 1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6215 -1.0968 1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6877 -1.8702 0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8280 1.7448 -1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8854 2.5142 -0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9474 -1.7086 -0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8728 -0.8169 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5305 -0.7012 -2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3012 0.1398 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9743 1.5676 -2.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4964 0.7562 -2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6301 -1.9161 1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2238 -2.6365 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5273 3.5803 -1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 -4.0727 1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2672 5.0795 0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9360 4.2655 2.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8979 -0.2367 -0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7538 -0.3142 0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0180 -2.2788 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4803 -2.7910 0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6221 -2.7148 -1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 3 19 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 5 13 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 40 1 0 0 0 0 20 23 2 0 0 0 0 20 41 1 0 0 0 0 21 24 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3957 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 4 3 12 2 9 6 5 11 7 8 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.18 10 0.3 11 0.3 12 0.03 13 0.34 14 -0.14 15 0.14 16 0.14 17 -0.14 18 -0.15 19 0.78 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 0.18 24 -0.15 25 0.16 26 0.28 3 -0.57 4 -0.66 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.62 6 -0.28 7 0.14 8 0.14 9 -0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 3 acceptor 1 5 acceptor 6 12 14 18 20 22 23 rings 6 4 6 7 8 10 11 rings 6 5 13 17 21 24 25 rings 7 9 12 13 14 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 00000F7500000001 > <PUBCHEM_MMFF94_ENERGY> 88.5315 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.464 > <PUBCHEM_SHAPE_FINGERPRINT> 10254770 206 17253989754802450034 10411042 1 18194967571901874019 107951 10 18198342845329259973 11036077 51 18338801087426547345 11578080 2 13821489584212419625 12293681 160 18199167517953320921 12293681 25 17909802638673644479 12403259 226 18268709592246904016 12788726 201 18339347605289008675 12969540 37 17258777551781728343 13140716 1 18267872855265936587 13911987 19 17035871356249302340 13955234 65 16971685192024736611 14251740 79 18333729117539284946 14347332 77 18336265738610617586 14713325 29 18413393124554794231 14790565 3 17546448877994621688 14863182 85 15596112681540612567 14866123 147 18412550899117306067 15042514 8 18338242656243062115 15064986 266 18411705382738057580 15463212 79 18192704549375372641 1813 80 17767710586437277935 21049683 271 17542231606488214285 21703447 108 18267855272149933464 22393880 68 18187071863529086366 23557571 272 18412546552024742621 23559900 14 18338505443764365624 255183 313 18269014024145721753 283562 15 18262237840951835834 4073 2 18340206298675374314 4409770 3 18408603643925963139 463206 1 17976260458615522850 484985 159 18411705387323363531 5104073 3 18272370867858215232 53917941 68 18265890263928894528 559249 180 18266737987910666606 59755656 520 18264488390761239125 6669772 16 17911243810639188575 70251023 43 18192153917493353002 77188 2 18051416463793109993 84936 31 16901867303219761673 9709674 26 18271813376349375230 9981440 41 17774437149193537222 > <PUBCHEM_SHAPE_MULTIPOLES> 535.82 10.89 5.64 1.24 28.08 1.8 0.15 6.59 2.4 -9.37 -1.38 -1.17 -0.43 0.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 1152.312 > <PUBCHEM_SHAPE_VOLUME> 293.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB023577 (Loratadine)