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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM017605: 4-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy-acetic acid
6603901 -OEChem-09292108373D 55 56 0 0 0 0 0 0 0999 V2000 -2.4612 2.0259 0.6293 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 -2.6262 1.0862 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1895 3.3805 -1.1096 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5368 -4.2272 -0.5398 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2313 -0.3615 -0.9024 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6948 -2.4995 1.5791 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1981 -2.8918 -0.6089 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9306 -0.2996 0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0291 0.0095 2.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6099 0.7246 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7725 -0.0259 3.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0937 -1.6177 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9354 -1.9039 -0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 3.0268 -0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7525 4.2380 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4507 0.4458 -0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6138 -0.8721 -1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8428 0.2565 4.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2807 3.8857 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1215 -3.2727 -1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1948 2.4501 -1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0455 -3.5653 -2.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1099 2.4830 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2886 1.4830 -2.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2334 0.5625 -0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1328 1.5359 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3113 0.5359 -2.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7074 -0.7322 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2114 -2.1484 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5810 1.0021 1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1610 -0.6610 2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5814 0.7150 3.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2437 -1.0047 3.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2772 2.6717 -1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6486 3.3300 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1019 4.6574 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8811 5.0022 -0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0228 1.2126 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2842 -1.0468 -2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3991 0.2296 5.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3831 1.2453 4.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0446 -0.4905 4.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1700 3.1651 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2857 4.7901 0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1932 -2.3686 1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6830 -3.0651 -3.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0692 -3.2649 -2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0478 -4.6432 -2.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 3.2456 0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5713 1.4581 -2.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8495 1.6109 0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3842 -0.2206 -2.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9051 -0.7055 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5350 -0.0714 0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0313 -3.4209 1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 45 1 0 0 0 0 3 19 1 0 0 0 0 3 21 1 0 0 0 0 4 20 2 0 0 0 0 5 25 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 55 1 0 0 0 0 7 29 2 0 0 0 0 8 9 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 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 16 1 0 0 0 0 11 18 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 24 27 2 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6603901 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 49 110 69 90 74 38 101 108 41 107 57 6 77 121 55 20 56 12 37 47 11 45 63 89 95 25 111 16 34 60 67 13 23 5 53 68 39 122 54 1 112 33 43 50 8 59 87 85 27 88 70 10 44 66 21 40 31 30 62 119 94 26 58 80 100 18 78 61 29 114 22 102 92 113 104 46 109 24 76 19 14 106 7 64 83 97 28 35 91 52 116 118 86 36 51 17 115 120 96 105 79 15 4 48 99 42 71 98 75 117 65 72 9 82 93 81 73 84 32 103 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.36 10 0.08 12 0.08 13 0.09 14 0.28 16 -0.15 17 -0.15 19 0.28 2 -0.53 20 0.42 21 0.08 22 0.06 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.34 29 0.66 3 -0.36 38 0.15 39 0.15 4 -0.57 45 0.45 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 55 0.5 6 -0.65 7 -0.57 8 -0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 18 hydrophobe 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 6 7 29 anion 6 21 23 24 25 26 27 rings 6 8 10 12 13 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <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> 9 > <PUBCHEM_CONFORMER_ID> 0064C47D00000002 > <PUBCHEM_MMFF94_ENERGY> 89.4354 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.886 > <PUBCHEM_SHAPE_FINGERPRINT> 10483366 6 18266161869767117989 10764073 3 17462041763107512969 11578080 2 16770147902241429897 12156800 1 16693234580616982509 12633257 1 17988095374327740272 14114206 34 17095518444869195332 14659021 117 18336252484335903704 14844126 61 18264489494726200152 14918310 93 13780623244846691601 15968369 26 16971914946705296415 16728300 4 17679871409921491033 19315092 285 17701815716381171824 19930381 70 17689432007185735871 20621476 51 18412539895105034686 20775530 9 18199198471122590902 23569914 152 17981846953422761887 23728640 28 18266187136300090273 238 59 17109601320331299901 3383291 50 18195244412761138509 4017518 198 17690837865914413030 463206 1 18335701705871776543 484985 159 18119792639403274054 > <PUBCHEM_SHAPE_MULTIPOLES> 555.72 9.4 5.59 2.88 12.52 0.6 4.06 -10.95 -2.01 -1.96 -1.88 -1.44 -0.38 -2.77 > <PUBCHEM_SHAPE_SELFOVERLAP> 1161.951 > <PUBCHEM_SHAPE_VOLUME> 314.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM017605: 4-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy-acetic acid
