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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM017872: Metitepine
4106 -OEChem-03262313263D 48 51 0 1 0 0 0 0 0999 V2000 -0.1399 0.9853 1.8756 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8171 -2.2773 -0.4135 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3153 -0.9799 -0.2970 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5592 -2.7899 -0.0791 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1039 -0.4808 -0.9447 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4695 -0.8753 -1.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1354 -2.3677 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7400 -1.4021 -0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4061 -2.8932 0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2929 0.9217 -1.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 -0.5561 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4803 2.1713 -0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2271 0.0937 1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7708 -3.2905 0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2482 -1.2752 -0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 2.2968 0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7289 3.3422 -1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4102 0.0026 1.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4223 -1.3549 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6112 3.5652 1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5032 -0.7156 1.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9156 4.5881 -0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8577 4.6993 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1772 -1.4075 -1.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0789 -1.1319 -1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2957 -1.4172 -2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6991 0.1661 -1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3294 -2.4532 0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8756 -3.0204 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5636 -1.3487 -1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0048 -0.7531 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -2.3378 1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2428 -3.9430 1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0602 0.9054 -2.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6345 1.1196 -2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6468 -4.3402 0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6191 -3.2530 -0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0312 -2.7153 1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1853 -1.7805 -1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7773 3.2828 -2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4945 0.4888 2.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5743 3.6883 2.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4069 -0.7663 2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1052 5.4633 -1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0037 5.6628 0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0868 -1.8241 -2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3363 -0.3425 -1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3584 -1.5321 -2.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 19 1 0 0 0 0 2 24 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 2 0 0 0 0 15 39 1 0 0 0 0 16 20 2 0 0 0 0 17 22 1 0 0 0 0 17 40 1 0 0 0 0 18 21 2 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4106 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 11 7 5 4 8 6 10 2 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.2 10 0.14 11 -0.14 12 -0.14 13 0.1 14 0.27 15 -0.15 16 0.1 17 -0.15 18 -0.15 19 0.1 2 -0.33 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.23 3 -0.81 39 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 0.41 6 0.27 7 0.27 8 0.27 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 24 hydrophobe 1 3 cation 1 4 cation 6 11 13 15 18 19 21 rings 6 12 16 17 20 22 23 rings 6 3 4 6 7 8 9 rings 7 1 5 10 11 12 13 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 0000100A00000001 > <PUBCHEM_MMFF94_ENERGY> 78.3263 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.536 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17621046356757008560 10764073 3 16986056508667597955 107951 10 17695062198014518076 11582403 64 15290124582187384285 12160290 23 17978761576784202940 12549972 3 17628047037770260866 12714826 92 18130227052164585886 12788726 201 18261389984126647306 13140716 1 18337660971272893921 133893 2 17403705222904660327 13540713 4 17773863222227035610 13681431 1 18193559097437367592 13955234 65 17761222407087617523 14022347 108 18263906826445820363 14251757 5 18336266725998928191 14713325 29 18197222451634047326 14955137 171 17979074121865679408 15463212 79 17901665969418710536 15664445 248 18123481741596388300 15842332 3 17533214164264285418 17980427 26 12926472790754200892 1813 80 18338517555123955322 18785283 64 17614554165648528137 20600515 1 18043783503232275756 20739085 24 18128550425280028075 21120745 212 18266485185787581836 22182313 1 17559937863281279362 22849341 161 18266200463958078771 22907989 373 18339642227065413940 23419403 2 17487022705312032865 23557571 272 18338498795313117128 283562 15 18334859381544746722 3380486 145 17841395367352766678 35225 105 18048316648118926569 3729539 64 17613735025566168076 3759504 43 17836649621964564312 4409770 3 18192990418398486981 44802255 64 16102558152358291687 458136 41 17114383637260434741 59554788 281 17259011296807646896 59755656 520 17693377741995500900 621550 5 18131358522464390538 6442390 28 17835241143063900233 6786 2 17474685952745753529 7364860 26 17831857224283046383 77188 2 18339082704137107151 81228 2 18339073783405656777 84936 31 17620741121667249529 9981440 41 17051837016977608778 > <PUBCHEM_SHAPE_MULTIPOLES> 491.65 7.16 5.85 1.77 9.5 4.09 0.16 -7.91 -1.73 -9.3 0.16 0.92 0.7 0.9 > <PUBCHEM_SHAPE_SELFOVERLAP> 1025.695 > <PUBCHEM_SHAPE_VOLUME> 279.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM017872: Metitepine
