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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB034585 (NNAL-N-glucuronide)
53297451 -OEChem-10191916513D 51 52 0 1 0 0 0 0 0999 V2000 -2.8128 -0.6191 0.2172 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 2.2496 1.1802 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5123 3.3689 -0.7585 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1477 2.0779 -0.5788 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1494 -0.4046 -0.8450 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8948 -3.6528 -1.3263 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4965 -1.9407 -1.1677 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7118 2.9540 0.7503 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6193 -0.7636 1.1141 N 0 3 0 0 0 0 0 0 0 0 0 0 5.3424 1.4546 -0.5923 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2327 1.8352 0.6676 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5456 1.4629 0.3248 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8515 0.1098 0.9871 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8329 2.2529 0.0747 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8955 1.3951 -0.6133 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0565 0.0615 0.1056 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0669 -1.0782 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1987 -1.8763 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8894 -0.8825 -0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2553 -1.1936 2.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9687 -2.2323 -1.1298 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4603 -1.8279 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 -2.3370 1.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8683 -1.9945 2.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6632 -0.3244 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1499 0.0250 -0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6232 1.8801 -1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0087 1.3441 -0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2431 0.2571 2.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2199 2.6743 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6353 1.2465 -1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5132 0.1590 1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3118 -0.7079 -0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1654 2.3364 2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8628 -0.8961 3.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1860 3.0277 -1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5062 -1.7720 -2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3901 2.2173 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9332 -2.1373 -2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9834 -2.3903 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4761 -2.9700 1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1697 -2.3485 3.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1892 0.2256 -1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1703 -0.0074 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6563 -0.5741 -0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5910 -0.2780 -1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7123 -1.0102 -1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3621 -3.8576 -2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6461 1.6727 -2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4779 1.3749 -0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7676 2.9632 -1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 34 1 0 0 0 0 3 14 1 0 0 0 0 3 36 1 0 0 0 0 4 15 1 0 0 0 0 4 38 1 0 0 0 0 5 19 1 0 0 0 0 5 47 1 0 0 0 0 6 21 1 0 0 0 0 6 48 1 0 0 0 0 7 19 2 0 0 0 0 8 11 2 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 9 20 2 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M CHG 1 9 1 M END > <PUBCHEM_COMPOUND_CID> 53297451 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 35 53 63 13 88 46 41 43 19 90 87 82 84 77 4 42 36 49 33 74 24 45 18 66 71 31 12 28 57 50 92 1 27 67 81 47 91 79 52 85 22 25 17 68 86 34 80 7 37 78 26 40 15 29 21 89 44 60 16 38 65 9 2 64 73 54 20 69 70 32 23 48 11 10 59 39 55 61 14 93 30 8 51 5 72 83 75 56 76 3 58 62 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.56 10 -0.36 11 -0.01 12 0.28 13 0.77 14 0.28 15 0.28 16 0.34 17 0.21 18 -0.14 19 0.66 2 -0.68 20 0.21 21 0.42 23 -0.15 24 -0.15 26 0.27 27 0.27 3 -0.68 33 0.15 34 0.4 35 0.15 36 0.4 38 0.4 4 -0.68 41 0.15 42 0.15 47 0.5 48 0.4 5 -0.65 6 -0.68 7 -0.57 8 -0.16 9 -0.21 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 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 6 acceptor 1 6 donor 1 7 acceptor 3 5 7 19 anion 6 1 12 13 14 15 16 rings 6 9 17 18 20 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 032D412B00000006 > <PUBCHEM_MMFF94_ENERGY> 67.418 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.137 > <PUBCHEM_SHAPE_FINGERPRINT> 10692045 39 8142094199456465269 11331351 85 16599546114011635170 11543360 7 18270685238390511863 11578080 2 17387950024991604261 11725454 13 18261114071707591058 12128747 34 11314309464296964678 12422481 6 14562793448841989410 12553582 1 14476388267179887575 12670546 177 18270119002850087983 13402501 40 18410579505029153492 1361 2 18200028594186569560 13726171 33 18341337691476286145 13773456 73 18270380764343421160 14251764 30 12535354484688845012 14251764 38 18336552603960922528 14468879 13 18336838592979708826 14480069 147 14332033403202551972 14739800 52 18187353316714092760 15003188 100 18271531987562323244 15961568 22 18260830393154292820 17818456 19 8862933996582397743 17980427 23 17535727621405879578 1813 80 13398623927297729338 20429585 67 18201728378864231809 20511986 3 18114171987712414359 20567600 254 18113334224181644854 21591331 117 14117804625912328090 22907989 373 17985819342582429293 22950370 63 11600003250133210690 23559900 14 17769645413106151011 2838139 119 18407762538921174638 3117164 225 8502366737337863447 312425 83 18124882252705380415 3298306 158 18411695509030633416 34797466 226 18131638859095361551 3737641 26 12031244865973867844 3886686 26 9007061292150501165 437815 12 8502381014157405708 474 4 17531544087041167582 5895379 119 17691962666351487730 6669772 16 17201056331261138968 67856867 119 18188765029404384178 9981440 41 17967542284973525218 > <PUBCHEM_SHAPE_MULTIPOLES> 493.75 13.33 3.73 1.69 5.36 0.85 0.84 8.8 -6.35 2.04 -0.18 0.56 -1.09 0.23 > <PUBCHEM_SHAPE_SELFOVERLAP> 1020.031 > <PUBCHEM_SHAPE_VOLUME> 280.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB034585 (NNAL-N-glucuronide)
