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Showing structure for FDB112381 (Dermatan sulfate)
3032806 -OEChem-12282205363D 54 55 0 1 0 0 0 0 0999 V2000 -0.2270 2.4807 -1.1912 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1924 -0.0896 0.0976 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9196 0.3591 0.1556 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2618 0.9234 0.6543 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6393 1.8416 -0.6851 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2281 -1.7746 -0.7262 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2740 -0.9243 2.9663 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8246 -2.5093 -0.2647 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5788 -0.6883 1.2863 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0386 2.5464 1.7997 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8595 0.7001 -1.7377 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6811 3.5859 -2.3019 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2458 2.3398 -0.2781 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0535 -3.2243 -2.1819 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5422 1.4551 -1.8708 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3477 3.1996 -0.0692 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5086 -2.4495 -0.0558 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1324 -0.1294 0.6221 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7285 1.2799 0.6261 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9854 -1.0909 -0.2132 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2001 1.2207 1.0444 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4636 -0.9935 0.1916 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1502 0.1533 1.1237 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6106 -1.1801 1.7296 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5723 -1.9449 0.8096 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6644 -1.0283 0.2446 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0427 0.2470 -0.3236 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8721 2.5879 0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0933 1.2226 -0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5862 -3.3981 -1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9963 -4.7180 -0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1245 -0.5071 1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1922 1.9229 1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8823 -0.8329 -1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2856 0.8115 2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -1.4053 1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7115 0.7758 1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7489 -1.8201 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0309 -2.7667 1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2307 -1.5473 -0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 0.0197 -1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1678 -2.7293 0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2165 3.3618 1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1651 2.8610 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0428 -2.0386 -0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6341 -0.4952 3.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4432 -3.0145 -0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9687 -1.5161 1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4471 3.4279 1.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2058 -4.5866 0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5657 -5.2153 -1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7868 -5.3446 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5553 1.3259 -2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0561 4.0834 -2.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 1 15 2 0 0 0 0 1 16 2 0 0 0 0 2 18 1 0 0 0 0 2 23 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 27 1 0 0 0 0 5 19 1 0 0 0 0 6 22 1 0 0 0 0 6 45 1 0 0 0 0 7 24 1 0 0 0 0 7 46 1 0 0 0 0 8 25 1 0 0 0 0 8 47 1 0 0 0 0 9 26 1 0 0 0 0 9 48 1 0 0 0 0 10 28 1 0 0 0 0 10 49 1 0 0 0 0 11 29 1 0 0 0 0 11 53 1 0 0 0 0 12 54 1 0 0 0 0 13 29 2 0 0 0 0 14 30 2 0 0 0 0 17 20 1 0 0 0 0 17 30 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 32 1 0 0 0 0 19 21 1 0 0 0 0 19 33 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 28 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 26 27 1 0 0 0 0 26 40 1 0 0 0 0 27 29 1 0 0 0 0 27 41 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 30 31 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3032806 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 14 13 17 20 19 6 9 29 23 30 21 28 5 7 22 3 12 8 27 11 10 15 25 24 18 16 26 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 39 1 1.67 10 -0.68 11 -0.65 12 -0.68 13 -0.57 14 -0.57 15 -0.65 16 -0.65 17 -0.73 18 0.28 19 0.28 2 -0.56 20 0.3 21 0.28 22 0.56 23 0.56 24 0.28 25 0.28 26 0.28 27 0.34 28 0.28 29 0.66 3 -0.56 30 0.57 31 0.06 4 -0.56 42 0.37 45 0.4 46 0.4 47 0.4 48 0.4 49 0.4 5 -0.46 53 0.5 54 0.5 6 -0.68 7 -0.68 8 -0.68 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 24 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 3 11 13 29 anion 4 1 12 15 16 anion 6 3 18 19 20 21 22 rings 6 4 23 24 25 26 27 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 10 > <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> 2 > <PUBCHEM_CONFORMER_ID> 002E46E600000001 > <PUBCHEM_MMFF94_ENERGY> 72.49 > <PUBCHEM_FEATURE_SELFOVERLAP> 122.067 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18056764213003246402 11513181 2 17989492896535237783 11578080 2 17974812281457956109 12173636 292 18201149932669105121 12422481 6 17610923196355885753 12553582 1 17982157122442777955 12633257 1 18341049597453818784 12788726 201 18200306762180990999 13140716 1 18265906761124956603 13224815 77 18113334198143043224 13583140 156 16807006520515384457 14117953 113 18266168448733595967 14790565 3 18341059523234087617 14840074 17 18115040631562727741 15484559 13 16018551027141546236 16752209 62 18200864132913736339 17909252 39 17261890252262478366 22182313 1 17396428213420038317 23419403 2 16396826299107754387 23557571 272 17917987321995650608 23558518 356 17903649818733699376 23559900 14 17773611416219468678 238 59 17112943307461513423 25265897 201 17839503081944850092 2748010 2 16824171920149541571 34934 24 18186523210925655513 35225 105 17561077046725520135 352729 6 17612857215301258396 463206 1 17402614546272836903 469060 322 14274313590909047403 474 4 17531256109874243732 7064713 232 18342453695039708144 81228 2 18196061504604353635 > <PUBCHEM_SHAPE_MULTIPOLES> 548.79 8.17 4.71 1.86 2 2.78 -0.12 -2.88 -1.41 -3.19 2.35 0.4 -0.27 -2.66 > <PUBCHEM_SHAPE_SELFOVERLAP> 1125.164 > <PUBCHEM_SHAPE_VOLUME> 315 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB112381 (Dermatan sulfate)