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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB023016 (Taurochenodeoxycholate-7-sulfate)
20842013 -OEChem-03232313183D 83 86 0 1 0 0 0 0 0999 V2000 -4.7937 2.9660 0.8129 S 0 0 0 0 0 0 0 0 0 0 0 0 9.3059 -0.9548 0.9567 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8339 1.7093 0.4046 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4985 -1.4369 3.1513 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2736 3.3770 2.3035 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4746 4.0648 -0.0796 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1617 2.4968 0.9311 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7267 2.0790 0.3838 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0874 -1.0295 2.3863 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2454 -1.2625 -0.1058 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0415 -1.6572 1.0795 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1640 0.5907 -0.6738 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4387 0.5487 -0.6642 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8339 0.0752 -1.0985 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3326 -0.4921 -0.9399 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1829 -1.2350 -0.3141 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6064 -1.7877 -0.7056 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8962 0.3187 -0.4594 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6775 -0.6710 -0.4701 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6480 -1.7363 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 -2.2926 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9071 1.1639 -0.9092 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8782 1.8346 -1.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6379 1.7383 -1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3210 0.6464 -1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0081 -3.0469 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1902 -0.8891 -2.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2650 -0.2265 -0.8406 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9724 -0.4275 1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6466 -2.2279 -2.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2647 -2.7692 1.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3448 -1.7099 1.7625 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4225 0.6463 -0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4258 -1.6563 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8021 0.1468 -0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9214 1.0604 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4025 1.2630 -0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9925 0.7829 0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4831 0.7163 0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8049 -0.1481 -2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2189 -0.9570 0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8547 0.3923 0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6237 -1.0196 -0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0463 -2.5592 -0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5993 -1.4937 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2390 -3.1062 0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0363 -2.7475 -1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6954 1.9779 -1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0845 1.8981 -2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3023 2.7269 -0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9606 2.4982 -0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1762 1.9224 -1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1022 1.3902 -1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3767 0.4523 -2.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2584 -3.8393 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9306 -3.4701 -0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1184 -1.2857 -2.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1008 -0.0428 -3.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5631 -1.6698 -2.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3647 -0.2566 -1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8237 0.2528 1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1302 0.0374 1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6613 -2.5269 -2.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3406 -1.4412 -2.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0001 -3.0931 -2.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3403 -2.4636 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5781 -3.6925 2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3041 -2.0892 1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3005 1.6752 -0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3783 0.6973 0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4517 -2.0241 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1029 -1.7451 0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8831 -2.3703 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6521 -1.0966 3.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8529 0.0738 -1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0283 -0.8361 -0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1625 2.6257 2.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2185 -0.2688 -1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0914 1.0700 -1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2230 2.3424 -0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9449 1.2908 1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3159 0.9903 1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9936 -0.6406 2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 2 9 1 0 0 0 0 2 10 2 0 0 0 0 2 11 2 0 0 0 0 2 38 1 0 0 0 0 3 22 1 0 0 0 0 4 32 1 0 0 0 0 4 74 1 0 0 0 0 5 77 1 0 0 0 0 8 36 2 0 0 0 0 9 83 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 78 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 17 30 1 0 0 0 0 18 24 1 0 0 0 0 18 28 1 0 0 0 0 18 42 1 0 0 0 0 19 25 1 0 0 0 0 19 29 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 31 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 28 60 1 0 0 0 0 29 32 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 32 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 32 68 1 0 0 0 0 33 35 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 35 36 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 37 38 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 20842013 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 7 16 6 5 11 21 20 4 17 8 3 14 13 9 12 10 18 19 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 1.67 10 -0.65 11 -0.65 12 -0.73 2 1.38 22 0.28 3 -0.46 32 0.28 35 0.06 36 0.57 37 0.3 38 0.11 4 -0.68 5 -0.68 6 -0.65 7 -0.65 74 0.4 77 0.5 78 0.37 8 -0.57 83 0.5 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 10 acceptor 1 11 acceptor 1 12 donor 1 34 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 5 6 7 anion 4 2 9 10 11 anion 5 13 15 18 23 24 rings 6 13 14 15 16 20 21 rings 6 14 16 17 19 22 25 rings 6 17 19 26 29 31 32 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 38 > <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> 013E061D00000001 > <PUBCHEM_MMFF94_ENERGY> 108.1863 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.512 > <PUBCHEM_SHAPE_FINGERPRINT> 11135926 11 18113889464458559542 11456790 92 18343860027417652056 11578821 258 13758069732433060010 13782708 43 16370999733012257012 13811026 1 18411418406541016294 14400156 162 18260837028904755779 15021287 119 17240488013293248404 1577012 14 18260835912925772580 16067689 68 16081666551816072745 1754908 1 18271519884497236714 1754911 235 10375873005310422682 18603816 31 14779560028055470321 19611394 137 18187933944679161624 20982279 24 17531538616086822226 21130935 74 18410288104683429258 21927370 108 17749397000606365317 23569943 247 17096911492290502426 23576562 1 10735867374913368562 3383291 50 17895760728157170050 3504750 166 18341045332493070655 4616759 239 18411986870916097395 5104073 3 18335704901306105570 6201320 215 18130788910769124424 6441014 3 16884715947649616418 999808 66 17676770975920280579 > <PUBCHEM_SHAPE_MULTIPOLES> 731.92 28.38 3.44 1.93 89.29 1.89 0.8 -5.32 15.64 -6.75 1.15 -2.2 -0.52 -1.35 > <PUBCHEM_SHAPE_SELFOVERLAP> 1495.938 > <PUBCHEM_SHAPE_VOLUME> 426.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB023016 (Taurochenodeoxycholate-7-sulfate)
