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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
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Showing structure for CHEM022020: Verapamil metabolite D-617
93168 -OEChem-09042101043D 47 47 0 1 0 0 0 0 0999 V2000 2.7962 -1.4398 -1.5739 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8070 -1.5405 1.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7681 -2.8746 0.5700 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9747 2.4752 2.0854 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9335 1.3245 -0.0659 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6222 2.4597 -1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0255 0.3460 -0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3661 0.5379 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4070 -0.8207 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4208 3.4921 -0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8807 3.2155 -1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4074 -1.7891 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 1.9666 1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9839 -0.0922 -0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8266 0.5157 1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1561 -0.8010 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9985 -0.1935 1.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6633 -0.8517 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7334 -3.7698 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2120 -1.3385 -2.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0350 -0.8217 0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2129 1.9951 -2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7072 -0.0637 -1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9542 0.8968 -0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8360 -0.4240 1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5107 -1.3866 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3706 3.0175 -0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6328 4.2089 -1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0704 4.0613 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4158 3.6814 -0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6083 4.0139 -2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5713 2.5594 -2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9633 -2.2014 -1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3053 -1.2296 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5479 -0.0330 -1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3518 1.0073 2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3882 -0.2299 2.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1667 -2.4890 1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9792 -4.5795 0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6629 -3.2482 -0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3235 -4.2275 -0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8527 -1.9024 -3.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 -1.8060 -2.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1989 -0.3032 -3.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0532 0.0050 1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8532 -1.5076 1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1791 -0.4409 -0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 12 1 0 0 0 0 3 19 1 0 0 0 0 3 38 1 0 0 0 0 4 13 3 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 2 0 0 0 0 15 36 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 93168 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 108 110 27 90 58 63 79 65 21 46 35 74 33 30 61 94 100 62 111 8 55 98 25 18 29 102 20 75 10 89 69 113 91 78 53 106 34 13 93 43 84 88 96 15 112 71 36 72 64 70 85 77 92 56 66 80 60 97 37 76 68 104 40 103 38 42 82 57 49 31 16 32 101 45 51 87 50 28 73 105 52 22 95 39 14 86 41 81 67 44 107 7 109 54 47 11 24 83 5 23 4 59 48 17 26 12 2 99 6 19 3 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.36 12 0.27 13 0.36 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 0.08 19 0.27 2 -0.36 20 0.28 21 0.28 3 -0.9 35 0.15 36 0.15 37 0.15 38 0.36 4 -0.56 5 0.34 8 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 acceptor 3 6 10 11 hydrophobe 4 5 6 7 9 hydrophobe 6 8 14 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 00016BF000000001 > <PUBCHEM_MMFF94_ENERGY> 73.8975 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.62 > <PUBCHEM_SHAPE_FINGERPRINT> 12363563 72 18263076764171578347 12553582 1 18262253182722891619 13083527 12 18263635341705503688 13294875 104 8141546564897394524 13583140 156 17909511058166648178 13681431 1 18121512507511840369 13965767 371 13110700357776816011 14004458 79 18187922850841985093 14289901 80 17969776377095711744 14863182 85 17626113301284439287 15852999 172 17764566747279673108 16945 1 17977392633489923820 1813 80 18336278928375705027 20600515 1 18411696578466622261 20602899 9 17905869398013862521 20645477 70 17831296473917922335 20671657 53 18116150146469788679 21452121 199 18269280238749941267 22112679 90 18115888341910543857 23419403 2 18055601101684711833 23557571 272 18268984302755852300 23559900 14 17979900628772897746 3060560 45 17107059232531711621 3380486 145 17627477713857881805 57100710 210 18263067869378489870 6442390 28 17692822484434722873 81228 2 18341615854774378085 9981440 41 16266240382315078450 > <PUBCHEM_SHAPE_MULTIPOLES> 410.47 7.05 4.15 2.02 0.19 1.3 -0.65 -9.37 1.16 -5.34 -0.83 1.25 0.24 0.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 826.479 > <PUBCHEM_SHAPE_VOLUME> 241.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022020: Verapamil metabolite D-617
