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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM028103: Wairol
5488650 -OEChem-09042105493D 35 38 0 0 0 0 0 0 0999 V2000 0.1866 1.5327 0.0405 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1748 -1.7947 -0.1404 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5968 -2.4952 -0.2532 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0155 1.6122 -0.0231 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2474 -3.0591 -0.2487 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2421 0.7488 0.0827 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0112 -0.7151 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3720 -0.4032 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6662 0.4870 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4415 0.9899 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0895 0.6624 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5748 -1.1293 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8332 -0.5262 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7616 -1.9498 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6345 1.7101 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7886 -0.4290 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8152 0.9647 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7517 1.8829 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2237 -0.5174 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1497 1.9017 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8809 0.7092 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6252 -3.2170 0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9810 3.0343 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5827 2.7882 0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7255 -0.9802 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2040 2.8195 0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7859 -1.4447 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6623 2.8581 0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4851 -4.2785 0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8245 -2.8907 1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5954 -3.0878 1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5269 3.3670 1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5011 3.4840 -0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0191 3.3827 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5294 1.6758 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 12 1 0 0 0 0 3 22 1 0 0 0 0 4 17 1 0 0 0 0 4 23 1 0 0 0 0 5 14 2 0 0 0 0 6 21 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 16 2 0 0 0 0 13 19 1 0 0 0 0 15 17 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 19 21 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 22 29 1 0 0 0 0 22 30 1 0 0 0 0 22 31 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5488650 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.28 10 0.14 11 0.05 12 0.08 13 0.08 14 0.81 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.23 20 -0.15 21 0.08 22 0.28 23 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.36 35 0.45 4 -0.36 5 -0.57 6 -0.53 7 -0.09 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 1 7 8 9 10 rings 6 11 13 18 19 20 21 rings 6 2 7 9 11 13 14 rings 6 8 10 12 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 4 > <PUBCHEM_CONFORMER_ID> 0053C00A00000001 > <PUBCHEM_MMFF94_ENERGY> 81.877 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.904 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17834395614533343102 10493431 412 18337953510206847180 10616163 171 18339363096740264022 10967382 1 18411138008957576734 11578080 2 16628541742984518355 12107183 9 17691972557566673305 12390115 104 18198924641214436952 12403259 226 17901383398787613052 12403259 415 18187927214771695269 12403260 363 18196645203697190801 12644460 14 18261958449044585906 12730499 353 18408613564540709954 12788726 201 17489034764198724809 13140716 1 18337393716901427323 138480 1 17978510832594517454 14178342 30 18195228143562405354 14790565 3 18341620265632542289 15196674 1 18411700997629078695 15442244 35 18194964045680281330 15475509 35 16588867854402601026 15536298 74 18341895151717476934 15927050 60 18410575123730352070 16945 1 18267862972240265526 17492 89 18411982430005140007 1813 80 16950288377345363061 19591789 44 18266177223625905759 20645477 70 18342177709063012630 21267235 1 18339651022710425894 21421861 104 18042393665264668778 21859007 373 17316177169535988605 23366157 5 18114182987065948242 23402539 116 18271802471227158493 23558518 356 17685490249331421120 23559900 14 18200876180513116958 239999 70 18272657809938117606 25147074 1 18269820017028279294 335352 9 18411702072035541374 33824 294 18408886213634050634 34934 24 18341047505714873302 350125 39 18337391526879458892 3545911 37 18410577292371649901 4073 2 18187653531065801363 474 4 18041001790728325044 495365 180 17346586500469952674 5104073 3 18336272224169075209 59554788 62 17894900850028957446 633830 44 18201158737404569373 7364860 26 18340206298195495262 7808743 9 18267300031441541248 8272917 22 18341335496056862270 9709674 26 18412269445024964743 9981440 41 18263641947560235098 > <PUBCHEM_SHAPE_MULTIPOLES> 438.11 10.56 3.25 0.65 5.22 1.41 0.04 -6.59 0.39 -3.27 0.32 -0.12 0.14 -0.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 992.125 > <PUBCHEM_SHAPE_VOLUME> 232.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM028103: Wairol
