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Showing structure for FDB022351 (5-Methylcytidine)
92918 -OEChem-09232116183D 33 34 0 1 0 0 0 0 0999 V2000 -1.4762 -0.4949 1.0572 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6330 2.2933 -1.1924 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7246 1.3235 0.2648 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1369 -3.1466 0.4252 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1249 2.6436 0.6389 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5204 0.4463 0.2874 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8080 1.1908 0.1925 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5504 -0.2580 -0.2597 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6115 0.9270 -0.8336 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9945 0.3902 -0.5311 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8833 0.6779 0.4760 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6835 -0.8227 0.3352 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4250 -2.0882 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9498 -0.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4724 1.4888 0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.1613 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -0.0273 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7063 -2.5424 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1673 0.3592 -1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5902 0.1745 -1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0178 1.5124 1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4596 -1.0098 1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5912 -1.9850 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3189 -2.3588 -1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7101 2.5854 -1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2635 1.4475 1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 -1.6196 -0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9877 -3.9440 -0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8771 -3.2563 -0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3975 -2.8947 0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2187 -2.5648 -1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9243 -1.1763 -0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2188 0.5015 -0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 25 1 0 0 0 0 3 10 1 0 0 0 0 3 26 1 0 0 0 0 4 13 1 0 0 0 0 4 28 1 0 0 0 0 5 15 2 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 15 1 0 0 0 0 7 17 2 0 0 0 0 8 17 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 16 2 0 0 0 0 14 27 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 92918 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 14 3 9 8 4 12 13 7 5 11 6 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.56 10 0.28 11 0.58 12 0.28 13 0.28 14 -0.04 15 0.84 16 -0.12 17 0.49 18 0.14 2 -0.68 25 0.4 26 0.4 27 0.15 28 0.4 3 -0.68 32 0.4 33 0.4 4 -0.68 5 -0.57 6 -0.47 7 -0.66 8 -0.85 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 donor 1 8 donor 5 1 9 10 11 12 rings 6 6 7 14 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00016AF600000001 > <PUBCHEM_MMFF94_ENERGY> 53.7829 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.964 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18410569612885689616 10616163 171 18340490057567514254 10967382 1 18340206280477399970 11132069 177 18411978096297748586 12500047 106 18409444774020028279 12553582 1 17910690769381638198 12969540 114 17896578645424084477 13140716 1 18340199820931067704 13380535 21 18410860979335216989 14115302 16 18335713718852755012 14178342 30 18342729741372935760 15219456 202 18410853308386736265 15375462 6 18194399124310432500 16945 1 18336814338666463033 17834074 16 18411420634938095407 19107657 46 18412826889072691278 200 152 17846211163630906645 20201158 50 18410855438859118642 21501502 16 18337106873062420721 221490 88 18267308818833735506 22721475 48 18409451400975237264 22802520 49 18335700585106325817 2334 1 17978506769180246498 23402539 116 17385719206008366980 23559900 14 18269545194971494049 2748010 2 18049715518777289825 2871803 45 18193830664130910823 3312278 4 18342742914063927898 34934 24 18341045229614366970 69090 78 18409443653402829047 74978 22 18341895194851740377 81228 2 18114740568378490217 8809292 202 18408324405999687218 93112 12 18411979182639611661 9709674 26 18413109476240593159 > <PUBCHEM_SHAPE_MULTIPOLES> 326.14 6.28 2.83 0.85 2.4 0.99 0.06 0.96 0.55 -0.51 0.06 -0.32 -0.13 0.74 > <PUBCHEM_SHAPE_SELFOVERLAP> 685.857 > <PUBCHEM_SHAPE_VOLUME> 183.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022351 (5-Methylcytidine)