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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM032092: Glyuranolide
131752447 -OEChem-03252312583D 81 86 0 1 0 0 0 0 0999 V2000 -5.3363 1.0226 0.3249 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5585 -1.2192 -0.5279 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5420 -3.0723 -0.4431 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3990 2.3361 -0.3556 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1859 0.8854 -1.6824 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4011 1.4999 -1.9221 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9801 0.1947 1.0546 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2650 -0.7289 -0.0590 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5706 0.3770 0.6591 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6787 -0.6662 -0.0573 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8025 0.7435 0.0316 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4923 -0.2517 1.4044 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7554 -1.0719 0.2955 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6878 1.5733 1.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2284 -0.9538 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2127 1.4940 1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3655 0.9156 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3615 1.1300 1.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8721 1.1579 1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7335 -1.3518 -1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0291 -0.1528 1.1036 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3499 -0.8586 -1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8921 -0.7618 -1.1207 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9672 -2.0190 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0778 -0.4922 2.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9427 -0.1039 -1.1680 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5049 -1.2605 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8148 -1.6176 1.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8737 -0.6108 -2.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5119 -2.0405 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6791 1.2065 -0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3418 -1.0118 2.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 2.3374 -0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1396 0.8495 1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2483 0.7073 -1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5230 -1.3992 -2.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5797 3.2140 -1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4884 -0.1936 -1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3658 1.2514 -0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9681 -2.1293 0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3227 2.1235 2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 2.1973 0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5910 2.5217 1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5149 1.0359 2.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9973 2.1558 1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2076 0.6538 2.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3290 1.6654 2.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1592 1.7717 0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0360 -2.3967 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9048 -1.4012 -2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6229 -0.1085 2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9218 0.0355 -1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0356 -1.7027 -1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.4194 2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7185 0.1650 3.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0968 -0.7348 2.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7396 0.3728 -1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1928 -2.2652 0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6015 -1.2527 0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9485 -1.0756 2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1689 -2.4738 1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7939 -2.0392 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3224 -1.2943 -2.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4636 0.2301 -2.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9948 -2.9818 -0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8869 -1.9627 2.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7458 -0.4238 3.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2994 -1.2492 2.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6918 2.5161 -0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2543 3.1242 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1291 2.4674 -1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2174 0.9568 1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9886 -0.0959 1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8479 1.6564 1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3603 -2.4821 -2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0972 -0.9853 -3.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6035 -1.2190 -2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9113 -1.8014 -1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6105 3.5646 -1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1611 4.0761 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1344 2.7053 -2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 35 1 0 0 0 0 2 26 1 0 0 0 0 2 78 1 0 0 0 0 3 24 2 0 0 0 0 4 31 1 0 0 0 0 4 37 1 0 0 0 0 5 31 2 0 0 0 0 6 35 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 8 28 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 9 31 1 0 0 0 0 10 24 1 0 0 0 0 10 38 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 12 21 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 30 2 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 26 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 29 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 27 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 27 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 30 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 29 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 37 81 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131752447 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 9 10 11 5 8 6 7 3 4 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.43 10 0.06 13 0.14 15 -0.28 2 -0.68 21 0.28 23 0.06 24 0.49 26 0.28 3 -0.57 30 -0.14 31 0.66 35 0.66 37 0.28 4 -0.43 5 -0.57 6 -0.57 65 0.15 78 0.4 9 0.2 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 3 17 33 34 hydrophobe 6 7 8 10 11 14 16 rings 6 7 9 10 15 24 30 rings 6 8 11 17 20 26 29 rings 6 9 12 13 15 18 19 rings 8 1 12 13 21 22 23 27 35 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 37 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 5 > <PUBCHEM_CONFORMER_ID> 07DA61FF00000002 > <PUBCHEM_MMFF94_ENERGY> 174.6347 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.876 > <PUBCHEM_SHAPE_FINGERPRINT> 10906281 52 17968102984511833973 11488393 25 18057329379450553638 11578080 2 18196942063220966637 12166972 35 18200591527271059273 12236239 1 16845577521535125680 12788726 201 18042396937998514829 131258 38 13320597252727655221 13224815 77 18408608041244526099 13782708 43 18342183220112922774 13911987 19 17894640274569246447 14787075 74 17846503642567193450 14840074 17 18411144657566905927 14856354 85 14692576528856692961 14955137 171 18191600837680648321 15082195 135 17968388870641472156 15183329 4 17561368395847556334 15219462 58 16951979327697699505 17349148 13 18409450289132667267 19958102 18 18131074801193612142 21033648 29 18261948634880959393 22393880 68 18059564794195372087 23522609 53 17272886265988379328 23559900 14 17774994751949572265 23569914 152 17333358005329996439 23569914 2 16230233781550405540 24771293 8 17632574985767549856 2838139 119 17894904139979375476 350125 39 18411700955037952512 3633792 109 17917709085524669777 497634 4 17274827939182488697 508706 21 18334020458314428172 7226269 152 15574710283799166149 9849439 229 16157057680283574605 > <PUBCHEM_SHAPE_MULTIPOLES> 726.23 14.77 2.42 2.15 4.83 0.33 0.21 -0.2 -4.76 0.54 -0.72 -1.43 0.13 0.46 > <PUBCHEM_SHAPE_SELFOVERLAP> 1586.018 > <PUBCHEM_SHAPE_VOLUME> 386.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM032092: Glyuranolide
