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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM008221: MCPA-butoxyethyl ester
62736 -OEChem-10091916383D 41 41 0 0 0 0 0 0 0999 V2000 7.3931 1.7264 -0.8085 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7817 -0.1798 -0.0615 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1902 0.0694 0.4282 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2734 -0.7589 0.6889 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0791 -1.9344 0.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1576 -0.0100 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3695 0.9159 -0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8688 0.7315 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5449 0.4553 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6486 0.1814 -0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4306 -0.5703 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4598 -0.9456 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4731 -0.1905 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1401 0.0861 0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6721 -0.3531 -0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 1.1573 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0831 -0.7355 0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2351 -2.3894 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8978 0.9945 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9110 1.7497 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0713 -0.4648 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2854 -0.8446 0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4718 1.3374 0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2282 1.7556 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7150 1.5495 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9222 1.1501 1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3576 1.2667 -0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5735 0.8957 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8370 -0.6477 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5038 0.8628 -0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5910 -0.2226 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6099 -1.3726 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4084 -1.0190 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1958 0.8615 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0240 0.5232 1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4430 -0.9400 -1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9687 1.7738 1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0721 -2.9529 0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3628 -2.5086 -1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0923 -2.8380 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0758 2.7993 0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 17 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 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 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 2 0 0 0 0 15 36 1 0 0 0 0 16 20 2 0 0 0 0 16 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 20 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 62736 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 45 74 55 19 11 23 4 62 43 82 88 25 87 44 80 34 66 73 68 71 32 84 8 86 70 59 13 90 53 20 48 76 24 77 79 89 52 5 64 22 47 14 78 58 49 35 6 92 36 83 17 26 40 56 29 67 75 9 46 33 63 57 91 1 28 12 39 60 38 30 61 27 16 7 54 3 72 31 37 85 65 42 50 69 41 10 18 15 21 51 81 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 11 0.28 12 -0.14 13 0.08 14 0.34 15 -0.15 16 -0.15 17 0.66 18 0.14 19 0.18 2 -0.56 20 -0.15 3 -0.43 36 0.15 37 0.15 4 -0.36 41 0.15 5 -0.57 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 10 hydrophobe 1 2 acceptor 1 4 acceptor 1 5 acceptor 6 12 13 15 16 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0000F51000000002 > <PUBCHEM_MMFF94_ENERGY> 38.9128 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.379 > <PUBCHEM_SHAPE_FINGERPRINT> 10299344 5 17632577146204085855 106641 1 11818995197182439676 11135609 127 18201150083542138880 11315181 36 18409731760742831993 11638347 137 9655578517689582493 12730499 353 18408895044546130682 13533116 47 18130507444503433282 13668630 136 14764349348902966221 13685833 64 10592043566134823233 13885169 127 10880001255446246179 14123256 10 18202845456850544065 14251764 18 17632863014668674425 14251764 46 18410854360616540520 14428016 248 18412832374685256561 14933364 13 18411419510236906057 15183329 4 17060341816685337491 15475509 35 12535077344093746500 155225 1 18113337530747956373 15690457 1 9871749083563435045 1754911 235 18412821388047812581 20157964 124 18412827967141150534 20281389 69 17603299332898877781 20397935 70 11314302833073103480 20645477 70 18201444636788866974 20735858 18 12396295963437200457 21150785 3 17988925578383264805 21267235 1 8142097459827123240 221357 26 18201719539779929696 22224240 67 16515684451284976803 246663 6 14189576347607451285 28498 318 11743842452527529929 33532 11 11455893550862412349 335352 9 18341620296477801502 4073 2 18187651335684067499 4325135 7 18201719557312869293 5104073 3 10665489878193339374 5758199 1 17676205754814811625 59682541 35 16515688870727553349 59682541 52 18059306383567666062 6025842 7 18343868793161144086 67123 10 18408885149352410847 > <PUBCHEM_SHAPE_MULTIPOLES> 389.98 27.18 1.71 0.81 58.72 0.46 -0.03 -10.54 -8.24 -3.43 -0.21 -0.44 -0.04 0.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 767.596 > <PUBCHEM_SHAPE_VOLUME> 234 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008221: MCPA-butoxyethyl ester
