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Showing structure for FDB022701 (Ethenodeoxyadenosine)
10945668 -OEChem-09032120093D 33 36 0 1 0 0 0 0 0999 V2000 -2.6309 -0.2547 0.8857 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9140 2.4145 0.0138 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5420 -2.2702 0.5678 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4011 -0.1694 0.0805 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 -1.9202 -0.2746 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4326 0.7691 0.1353 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2285 1.6204 0.3537 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0434 -1.3464 -0.2632 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6435 0.5752 0.2497 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2592 1.0699 -1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7189 1.1811 -0.6746 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9180 0.0192 0.2929 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3962 -1.2480 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8733 0.3243 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2913 -1.5216 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6720 -0.7786 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0321 -0.5329 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5233 1.8194 0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7975 0.7805 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1498 -0.5316 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4321 1.4054 0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1333 0.3288 -1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8092 2.0126 -1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3947 1.1692 -1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5981 0.2746 1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6698 -1.5947 -1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3624 -1.0861 -0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1576 -2.1624 -0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4323 2.3853 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8484 -3.0665 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9282 2.8301 0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3797 1.6796 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1481 -0.9321 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 29 1 0 0 0 0 3 13 1 0 0 0 0 3 30 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 15 2 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 14 1 0 0 0 0 7 18 2 0 0 0 0 8 17 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 16 2 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 18 31 1 0 0 0 0 19 20 2 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10945668 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 14 13 8 9 2 4 15 7 3 12 10 11 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.56 11 0.28 12 0.28 13 0.28 14 -0.03 15 0.04 16 0.23 17 0.19 18 0.4 19 -0.3 2 -0.68 20 0.08 28 0.15 29 0.4 3 -0.68 30 0.4 31 0.06 32 0.15 33 0.15 4 0.05 5 -0.57 6 0.29 7 -0.58 8 -0.57 9 0.54 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 3 4 5 15 cation 3 6 7 18 cation 3 6 8 17 cation 5 1 9 10 11 12 rings 5 4 5 14 15 16 rings 5 6 8 17 19 20 rings 6 6 7 14 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 00A7048400000001 > <PUBCHEM_MMFF94_ENERGY> 43.3258 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.275 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17530963600614808209 10608611 8 18409444765583379653 11471102 20 18341610391671014052 11615757 297 18130790061766994753 12236239 1 17203609272379338633 12403259 226 18339637953441442369 12403259 415 18343015627123134800 12403260 363 18335978757005259389 12507557 5 18343300361964081913 12670546 56 16950271902209387720 12715332 25 17846778550412587334 12916754 54 18339926017113931633 13167823 11 18409163311802054066 13675066 3 18060132146157975464 13862211 1 18412823556626637758 14251751 93 18411693301116502951 14341114 176 18410863148562960729 15196674 1 18411418401861050060 15788980 27 18187367610080462178 18186145 218 18131638880480442256 19489759 90 17603581937103795235 19591789 44 18411417340714380446 200 152 18059851775283077007 20645477 56 18189335680845966765 20645477 70 18272374140344174134 21267235 1 18340495542193050918 21682296 61 18129953269321581638 21709351 56 18409162207931922148 221490 88 18338801216270343323 23402539 116 17458341931579319623 23402655 69 18272929384471982660 23557571 272 18408889521017409549 23559900 14 18338509751141576042 25 1 18338510842284828244 2871803 45 18335129938962192391 3268164 11 17167853163113501647 3286 77 18410011073900533341 350125 39 18339646762150061673 351380 180 18333729138976847345 3545911 37 18410010997250576269 4214541 1 18410292493332689297 4990 188 18202287978922594606 5104073 3 18411979139616067072 59755656 215 18408321064910782887 69090 78 18342454880630308926 7495541 125 18271525402802179098 77779 3 18410293601128218660 9709674 26 18409736157492156555 > <PUBCHEM_SHAPE_MULTIPOLES> 369.08 10.56 2.06 0.75 0.94 0.03 -0.05 -0.68 -0.16 -1.29 0.03 -0.38 0.05 0.7 > <PUBCHEM_SHAPE_SELFOVERLAP> 824.779 > <PUBCHEM_SHAPE_VOLUME> 196.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022701 (Ethenodeoxyadenosine)