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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB002557 ((R)-Byakangelicin)
616063 -OEChem-09042103023D 42 44 0 1 0 0 0 0 0999 V2000 -1.1695 -0.8399 -0.3814 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4053 0.0867 -1.6311 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1679 -1.5336 1.5692 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 -2.9446 -0.2507 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2767 1.7597 -0.0921 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2709 0.1490 0.4078 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7028 4.0083 -0.0042 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0745 -0.0785 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 -1.2650 0.3733 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9679 -1.0395 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9428 1.2308 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5553 -0.3542 -0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1560 -0.5933 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1034 -1.6123 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6601 0.7014 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4658 -1.4050 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0141 0.9718 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9361 -0.0853 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0568 -2.6962 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4369 2.3557 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0312 -3.5920 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5430 3.3458 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1070 3.0891 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0637 0.3410 -0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4608 -2.1596 -0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6073 -1.9255 1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8697 -0.1952 1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4568 2.0438 -0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3734 1.1528 1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9014 1.5527 0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1609 -0.3839 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6765 -1.3051 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9684 0.4196 -1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5012 -0.7404 -2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9972 -1.9687 1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1017 -2.9436 0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4837 2.5857 0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9852 -4.6684 -0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8543 4.3786 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 0.5895 -0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6772 1.1635 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0979 -0.5779 -1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 34 1 0 0 0 0 3 9 1 0 0 0 0 3 35 1 0 0 0 0 4 14 1 0 0 0 0 4 21 1 0 0 0 0 5 15 1 0 0 0 0 5 23 1 0 0 0 0 6 18 1 0 0 0 0 6 24 1 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 616063 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 32 34 37 5 38 36 13 19 39 1 35 11 27 12 29 33 25 20 9 28 8 22 2 6 16 18 15 26 10 23 31 30 17 7 24 14 21 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.36 10 0.28 13 0.08 14 0.14 15 0.08 17 0.03 18 0.08 19 -0.15 2 -0.68 20 -0.18 21 -0.01 22 -0.14 23 0.71 24 0.28 3 -0.68 34 0.4 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.28 5 -0.23 6 -0.36 7 -0.57 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 3 8 11 12 hydrophobe 5 4 14 16 19 21 rings 6 13 14 15 16 17 18 rings 6 5 15 17 20 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0009667F00000003 > <PUBCHEM_MMFF94_ENERGY> 84.0481 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.037 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18187078490473557823 10411042 1 18195524784026985558 10693767 8 18131632262263608798 10906281 52 18262534640519441008 10967382 1 18411417319550332010 1100329 8 18267581502265261042 116883 192 18051693248148607646 12236239 1 17489869362580994063 12553582 1 18338807697280982571 12788726 201 17759242899230691107 13134695 92 18411131407645727031 13140716 1 18194392527942383458 13402501 40 18260827137579027145 13583140 156 18335985363293266823 138480 1 18411417293485505945 13911987 19 18263096551180246516 14790565 3 18338526356066261412 14866123 147 16895953540980274755 15042514 8 17329990196882454130 15081414 286 18340496585785350530 1601671 61 18409731768303962264 16945 1 18340196475673731126 19591789 44 18266463285764929516 19930381 70 18266455585152175475 20028762 73 17985829465093184127 20681677 76 18263362654685639387 21421861 104 18043811970560493538 21641784 216 18115324280035678820 221357 26 18336253558388925541 22289505 5 18335691711630026581 2334 1 17762895868285287658 23558518 356 17903075534424361344 23559900 14 18338229475088449497 266924 87 18337956675819251676 2748010 2 17978791534824663794 3060560 45 18343584075077787158 3091708 16 9142539803282988056 350125 39 17905895029888159002 352729 6 16609680909652917228 3886686 26 17046790572149831704 474 4 18341327911329168811 6438718 38 17628631947727688853 6443956 14 18409168805149186572 81228 2 17975138638631043042 9709674 26 18408041823486078955 > <PUBCHEM_SHAPE_MULTIPOLES> 452.82 8.86 4.2 0.88 7.68 1.75 0.02 -2.07 0.8 -2.76 -0.26 0.7 -0.14 0.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 982.284 > <PUBCHEM_SHAPE_VOLUME> 250.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB002557 ((R)-Byakangelicin)