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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB093706 (Ethyl gallate 3-glucuronide)
156908320 -OEChem-12282203483D 44 45 0 1 0 0 0 0 0999 V2000 1.4870 0.3497 -0.5027 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1694 -1.5277 -0.9296 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8306 -1.9634 0.0844 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7582 0.7660 1.0798 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1458 -3.1620 0.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4987 3.0657 0.4479 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 2.7518 -1.2184 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4632 -3.7054 -0.4029 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0612 -3.2986 0.4661 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4726 2.4421 -0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5650 1.7772 0.6707 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6398 -1.2804 0.4789 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8200 0.2046 0.1633 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4424 -1.8681 -0.2684 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4979 0.9497 0.2992 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2021 -0.9892 -0.1050 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6035 2.3324 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1164 -1.3439 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9389 -2.4387 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6031 -0.0480 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9123 0.1531 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2481 -2.2377 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7348 -0.9418 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4197 1.5043 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8539 3.8153 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6817 4.6928 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5426 -1.4367 1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2366 0.3196 -0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6802 -2.0036 -1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1528 1.0250 1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8742 -1.0002 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9338 -1.8606 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9590 1.6699 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9248 -3.0623 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9547 0.7901 -0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5842 3.9773 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7566 -0.7926 0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 -3.6487 -0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9288 -2.9694 0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1404 4.0116 1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7051 4.0232 -0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 4.4802 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3728 4.4932 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9381 5.7517 -0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 32 1 0 0 0 0 4 13 1 0 0 0 0 4 33 1 0 0 0 0 5 14 1 0 0 0 0 5 34 1 0 0 0 0 6 17 1 0 0 0 0 6 36 1 0 0 0 0 7 17 2 0 0 0 0 8 19 1 0 0 0 0 8 38 1 0 0 0 0 9 22 1 0 0 0 0 9 39 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 24 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 22 2 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 23 37 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 156908320 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 102 127 122 30 94 104 51 75 123 87 55 115 73 133 38 35 64 6 48 19 114 108 71 100 134 33 144 145 63 120 69 53 143 97 140 129 90 106 41 42 43 105 117 109 131 45 79 113 111 135 130 95 110 85 99 82 137 23 58 83 74 25 50 139 98 62 22 46 107 68 37 70 56 65 116 96 57 128 141 132 16 49 66 40 81 67 44 125 80 10 54 72 36 39 103 60 119 124 28 18 142 101 76 52 4 136 118 138 77 59 14 88 84 8 11 78 93 13 112 5 31 146 26 24 15 61 34 126 12 86 47 92 21 20 91 3 7 27 17 29 89 121 32 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.56 10 -0.43 11 -0.57 12 0.28 13 0.28 14 0.28 15 0.34 16 0.56 17 0.66 18 0.08 19 0.08 2 -0.36 20 -0.15 21 0.09 22 0.08 23 -0.15 24 0.63 25 0.28 3 -0.68 32 0.4 33 0.4 34 0.4 35 0.15 36 0.5 37 0.15 38 0.45 39 0.45 4 -0.68 5 -0.68 6 -0.65 7 -0.57 8 -0.53 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 1 acceptor 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 6 7 17 anion 6 1 12 13 14 15 16 rings 6 18 19 20 21 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 095A3B2000000001 > <PUBCHEM_MMFF94_ENERGY> 72.4935 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.339 > <PUBCHEM_SHAPE_FINGERPRINT> 10006869 2 18342181128548044055 10319926 262 18341035343037976354 10616163 171 18339364166128702055 10670039 82 18192444180300679772 1100329 8 18339364058802031584 11014199 57 18335987548845531876 11370993 70 18195522584998182361 11513181 2 18059853918176736494 12107183 9 18265609880021512242 12173636 292 18339358565934706943 12403260 363 18341604906871534015 12633257 1 18261664870823842906 13140716 1 18410012156205593149 13402501 40 17687183089000525661 138480 1 16321185989449203245 14117953 113 18265336106232828469 14178342 30 18337658785446017098 14223421 5 18410857697806305046 14341114 176 18410016528524654538 14466204 15 17905886976855686016 14787075 74 17465941975100048979 14790565 3 18336549430354916580 15256400 18 18411981321654787244 15320467 1 18194965145261273433 15442244 35 18410009931787229622 1601671 61 18340208467264483334 17093844 170 17329987998012302688 17492 89 18337110171814329146 19591789 44 16680634598353716783 19611394 137 17178000809166391002 19930381 70 17617655900877687865 20715895 44 18267019462861354321 20739085 24 18041552676556546516 21033648 144 18410282610449593405 21033648 29 17701516447244457290 21065198 57 18411699868095293618 21065199 12 18413106190817309090 21279426 13 17621886388030432406 21792934 111 18337391639060740683 21796203 349 14239433272123431344 21859007 373 17606104105679087261 23227448 37 18412263900685811565 23559900 14 18343021051930722886 3117164 225 18048578353820505842 350125 39 18410860996378222022 469060 322 17978803624719921985 474144 1 17681000904447747365 5081480 168 16912879585848821382 5104073 3 18410849958687084794 6287921 2 18190746529972577180 6371009 1 18194951955849009597 7097593 13 18261670363971197250 7164475 11 18339922743942787102 7832392 63 18338795620265761526 9709674 26 18342178838771598527 > <PUBCHEM_SHAPE_MULTIPOLES> 470.51 9.03 5.53 0.78 3.46 3.41 -0.03 0.37 2.22 -3.61 -0.33 0.19 0.11 -0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 995.437 > <PUBCHEM_SHAPE_VOLUME> 260.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB093706 (Ethyl gallate 3-glucuronide)
