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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB002224 (Citracridone I)
5487591 -OEChem-09042102513D 45 48 0 0 0 0 0 0 0999 V2000 -4.1357 -0.2674 -0.2984 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0882 -3.8087 -0.1389 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9317 2.4891 0.2177 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3829 -3.2850 0.1165 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4594 1.5448 -0.1073 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6857 0.6743 0.3893 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 -0.1538 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5072 1.0993 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7636 0.3081 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2162 -1.5502 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8188 -0.6203 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0201 0.2466 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2916 -1.1206 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3938 2.0854 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1120 1.7122 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1692 -2.0801 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2707 -2.4597 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5734 -1.9922 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0110 1.1845 1.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6599 1.4075 -0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5245 1.8746 1.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1087 1.1355 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -1.5903 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4129 0.6726 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6566 -0.6885 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7453 3.1823 -1.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6432 3.1328 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3443 2.4415 -0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3993 -2.6933 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2172 0.9279 2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8215 0.4668 1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3785 2.1870 1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0610 2.4163 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4789 0.6900 -0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3330 1.3163 -2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5176 2.7886 0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2995 1.9494 1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4092 1.8465 1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8039 -2.6496 -0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6687 -1.0530 -0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1548 -4.0407 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1289 2.4382 0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8905 2.7770 -1.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6457 3.1252 -1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5460 4.2333 -0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 17 1 0 0 0 0 2 41 1 0 0 0 0 3 22 1 0 0 0 0 3 26 1 0 0 0 0 4 16 2 0 0 0 0 5 24 1 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 17 18 2 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 25 40 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5487591 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.36 10 0.09 11 0.08 12 0.1 13 0.09 14 -0.29 15 -0.18 16 0.4 17 0.08 18 -0.15 2 -0.53 21 0.37 22 0.08 23 -0.15 24 0.08 25 -0.15 26 0.28 27 0.15 28 0.15 29 0.15 3 -0.36 39 0.15 4 -0.57 40 0.15 41 0.45 42 0.45 5 -0.53 6 -0.57 7 0.1 8 0.42 9 0.03 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 3 8 19 20 hydrophobe 6 1 8 9 11 14 15 rings 6 12 13 22 23 24 25 rings 6 6 7 10 12 13 16 rings 6 7 9 10 11 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 24 > <PUBCHEM_CONFORMER_ID> 0053BBE700000001 > <PUBCHEM_MMFF94_ENERGY> 121.0997 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.894 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17401766818497679570 10616163 171 18267022936925186526 10693767 8 17843957044519909223 10967382 1 18339359639449696778 1100329 8 18411697660735161898 11370993 70 18409725162195926764 11578080 2 16843304942511725674 11796584 16 13326563026345817805 12173636 292 18122620819190048044 12236239 1 17632293420379935441 12633257 1 18335690629377505746 12788726 201 17417540098560325417 13140716 1 18411412947289540346 13583140 156 16950829367326113249 138480 1 17690278209847966207 14790565 3 18269563749494275281 15196674 1 18411417319228825482 1601671 61 18337953389963398698 19591789 44 18411418449137338955 20715895 44 18410005516365930316 20739085 24 17907316363436146921 21033648 29 18261939774596120877 21033650 10 16772700748327537232 21267235 1 18340775818800039434 21279426 13 18341336612980623838 21421861 104 17896022283940166538 22393880 68 18196384830201280684 23227448 37 18411136969517586151 23558518 356 17972877244319458370 23559900 14 18343865537538503496 2748010 2 16540166494742492074 3004659 81 18336829698250170382 335352 9 18411136897189067718 350125 39 18340208591813461547 3680242 22 18336824174500443074 474 4 18408604759926493569 495365 180 17346021360246740818 5104073 3 18409728478016506362 543358 83 18411983550969511370 9709674 26 18341054102938030198 > <PUBCHEM_SHAPE_MULTIPOLES> 500.74 10.36 3.61 0.85 3.03 1.49 0.11 -5.73 -0.81 -1.07 -0.37 0.52 -0.4 -0.2 > <PUBCHEM_SHAPE_SELFOVERLAP> 1120.623 > <PUBCHEM_SHAPE_VOLUME> 265.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB002224 (Citracridone I)