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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for T3D2566: Heparin
9812414 -OEChem-12242201153D 57 58 0 1 0 0 0 0 0999 V2000 5.9228 -1.0718 0.5552 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0896 0.5661 -0.0367 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5537 4.2695 0.9759 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1893 -0.1693 -0.9621 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7096 2.1018 -0.8069 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1461 -1.4266 0.8048 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8102 -1.7453 0.3914 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5444 0.2567 0.3874 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8970 0.8212 -2.4032 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3043 -1.4142 -2.5831 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7801 -2.5913 0.5384 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4132 3.0756 0.4092 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3985 -4.9250 0.3385 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4418 -1.7853 1.9408 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9603 -3.6424 2.1713 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9265 -1.9280 -0.0499 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2347 0.3132 0.8569 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7872 1.0276 1.3639 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0747 1.7188 -0.9181 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7201 -0.6694 -0.4633 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1437 4.3766 2.5513 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1497 5.5066 0.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9340 3.8276 0.9032 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5338 -1.1210 -0.4475 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0213 0.3725 -0.4395 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1058 -0.7051 -0.5422 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4714 -0.1127 -0.1983 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4170 1.6371 -1.2124 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2067 -0.2222 0.0335 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5838 -0.0477 -0.6223 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7508 1.1453 -1.0220 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0446 -1.3068 -1.3698 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8340 -2.5726 -0.5301 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4176 -2.5972 0.0435 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4366 2.7827 -0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2303 -3.7449 0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9294 0.6175 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0903 -1.1738 -1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4648 0.1439 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 1.4346 -2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0970 0.6054 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5298 0.7963 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6842 1.6207 -0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0722 -1.2624 -1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0087 -3.4632 -1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6596 -2.6951 -0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 2.5204 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7716 3.6753 -1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1868 -2.0562 -0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8011 -1.3601 1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3781 0.0290 -2.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3561 -1.3747 -2.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5746 -1.8525 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2789 -5.6914 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6807 -1.3550 2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6045 0.4444 2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0955 3.5179 3.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 2 0 0 0 0 1 17 2 0 0 0 0 1 24 1 0 0 0 0 2 8 1 0 0 0 0 2 18 1 0 0 0 0 2 19 2 0 0 0 0 2 20 2 0 0 0 0 3 12 1 0 0 0 0 3 21 1 0 0 0 0 3 22 2 0 0 0 0 3 23 2 0 0 0 0 4 25 1 0 0 0 0 4 29 1 0 0 0 0 5 28 1 0 0 0 0 5 31 1 0 0 0 0 6 29 1 0 0 0 0 6 34 1 0 0 0 0 7 26 1 0 0 0 0 7 50 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 51 1 0 0 0 0 10 32 1 0 0 0 0 10 52 1 0 0 0 0 11 33 1 0 0 0 0 11 53 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 54 1 0 0 0 0 14 55 1 0 0 0 0 15 36 2 0 0 0 0 18 56 1 0 0 0 0 21 57 1 0 0 0 0 24 27 1 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 25 37 1 0 0 0 0 26 27 1 0 0 0 0 26 38 1 0 0 0 0 27 31 1 0 0 0 0 27 39 1 0 0 0 0 28 35 1 0 0 0 0 28 40 1 0 0 0 0 29 30 1 0 0 0 0 29 41 1 0 0 0 0 30 32 1 0 0 0 0 30 42 1 0 0 0 0 31 43 1 0 0 0 0 32 33 1 0 0 0 0 32 44 1 0 0 0 0 33 34 1 0 0 0 0 33 45 1 0 0 0 0 34 36 1 0 0 0 0 34 46 1 0 0 0 0 35 47 1 0 0 0 0 35 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9812414 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 13 21 25 2 34 36 27 5 6 43 28 41 44 16 40 48 20 37 47 3 32 31 18 45 10 39 17 23 8 42 14 22 46 29 26 9 7 38 15 4 30 19 12 11 33 35 24 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 45 1 1.62 10 -0.68 11 -0.68 12 -0.46 13 -0.65 14 -0.68 15 -0.57 16 -0.65 17 -0.65 18 -0.68 19 -0.65 2 1.67 20 -0.65 21 -0.68 22 -0.65 23 -0.65 24 -0.91 25 0.28 26 0.28 27 0.36 28 0.28 29 0.56 3 1.67 30 0.28 31 0.56 32 0.28 33 0.28 34 0.34 35 0.28 36 0.66 4 -0.56 49 0.42 5 -0.56 50 0.4 51 0.4 52 0.4 53 0.4 54 0.5 55 0.5 56 0.5 57 0.5 6 -0.56 7 -0.68 8 -0.46 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 29 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 19 acceptor 1 20 acceptor 1 21 acceptor 1 22 acceptor 1 23 acceptor 1 24 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 1 9 acceptor 1 9 donor 3 13 15 36 anion 4 1 14 16 17 anion 4 2 18 19 20 anion 4 3 21 22 23 anion 6 5 25 26 27 28 31 rings 6 6 29 30 32 33 34 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 36 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0095B9BE00000001 > <PUBCHEM_MMFF94_ENERGY> 75.3809 > <PUBCHEM_FEATURE_SELFOVERLAP> 147.557 > <PUBCHEM_SHAPE_FINGERPRINT> 10006869 2 17980189787176633365 10906281 52 18339939159561000334 1100329 8 18408323310629753481 11456790 92 18340218436295372545 11646440 116 18411989043958441665 12160290 23 17985575293629411048 12633257 1 18260263062160143038 12788726 201 18341627979362085972 13140716 1 18337391651523272150 140371 6 18338526253017863790 14394314 77 18411135831388604656 14705955 166 17915441836771735136 14725015 67 18412824699394127593 14866123 147 18122064196224808186 15420108 30 17188413768064106849 15775530 1 17905888437582475059 20600515 1 18334861644986496956 20642791 105 18192427472493100556 20775438 99 17478576437956391703 21703447 108 17548133784647860698 23558518 356 17907591232790066532 23559900 14 17539968798657434447 283562 15 18194681471197503449 3178227 256 18336844039330569137 335352 9 18333449837417651982 3680242 22 18114179701310803306 4015057 19 18123739009715471031 463206 1 18261954149998801394 5104073 3 18263365939691802546 6004065 56 18270387395483249719 653340 110 18125157139476623736 7226269 152 18340482279333865524 9896288 288 17980764835684039504 > <PUBCHEM_SHAPE_MULTIPOLES> 630.04 11.91 6.02 1.68 10.22 4.24 0.05 -4.8 0.85 -2.83 3.42 0.21 0.27 -1.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 1266.06 > <PUBCHEM_SHAPE_VOLUME> 368.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2566: Heparin