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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM013604: 2-propanol, 1-(tert-dodecylthio)-
106704 -OEChem-10101916303D 49 48 0 1 0 0 0 0 0999 V2000 5.1191 1.3600 -0.0341 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2993 -0.3256 1.4005 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5124 -0.2929 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1925 0.4420 0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9011 -0.2372 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6746 0.6115 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3531 -0.0016 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1264 0.8335 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7394 0.5046 0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5826 -0.4356 -1.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5524 -1.6983 0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1656 0.1597 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3927 1.0089 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6718 0.3462 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3958 0.3038 -0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7627 -0.8431 0.1852 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8275 -1.7359 -0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2296 1.4571 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1423 0.5666 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7960 -1.2235 0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9151 -0.3818 -1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7826 1.6083 -0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6347 0.7530 1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3868 -0.1289 -1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2516 -1.0047 0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2115 1.8285 -0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0948 0.9742 1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7271 0.6320 1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6739 -0.0013 0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7585 1.5025 0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8302 -1.1284 -1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5585 -0.8296 -1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4488 0.5319 -1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4335 -1.6475 1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5088 -2.1924 0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7643 -2.3471 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1223 -0.0003 -1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2577 -0.8273 0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2814 2.0020 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4407 1.1483 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7756 -0.6427 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6252 0.2230 -1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2719 0.9420 -0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0708 -0.0648 -1.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8857 -1.4518 0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7481 -1.1743 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0945 -2.5506 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4780 -2.1729 -1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4963 -1.0807 1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 49 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 106704 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 28 62 16 39 44 63 18 4 2 68 42 21 31 60 41 65 54 58 57 11 15 50 71 25 3 45 9 38 59 6 34 23 8 5 46 22 13 35 12 40 55 24 70 53 10 7 14 64 51 36 26 67 48 52 27 17 33 19 49 61 69 20 29 66 37 43 30 47 32 56 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.46 14 0.23 15 0.23 16 0.28 2 -0.68 49 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 1 2 donor 4 3 9 10 11 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 0001A0D000000001 > <PUBCHEM_MMFF94_ENERGY> 20.9834 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10066227 49 18261955150763526946 10968037 39 11097853000030778565 11315181 36 18408891763407199353 11719270 70 18131354094548592814 12091667 2 17846501448582625365 125118 31 12319745764904212146 13073987 5 14907634345601840360 13533116 47 16733252491773741080 13668630 136 18259985972444897746 13885169 127 18409730625727123653 14123256 10 11530483333306193934 14251757 52 9583515404824238710 14251764 18 17989205958285681468 14251764 46 18202565081274496404 14729087 3 11887959835052177235 15690457 1 18202278108818989342 15716309 27 18272653458919942581 17093844 174 14045747019986445731 195137 175 12324239447367537759 20165401 70 18059573526218249070 20281389 69 18413107277354500488 20621476 38 18410857612856661254 20621476 8 18186801366530930517 20735858 18 16917349221412605524 21150785 3 13479135692058513274 21315763 28 18413109476572674921 220451 1 12396294889453023673 22224240 67 14189575230172474572 23035841 295 18409730672886867737 232437 2 18408888452193018899 23521765 1 18341897398054074429 23559900 14 18263924513559255065 246663 6 17894353271768619770 28498 318 18408040689181663572 328311 84 17748830725867851521 33532 11 18335420141370587778 444735 82 11455883677207606154 445580 37 14996275895196700655 5283156 175 18413109441864556208 5758199 1 9799692601594898501 59682541 35 14908173175282924890 59755656 215 17022900134234421114 59755656 520 18113896100357007403 6438161 24 17749382647484740010 8209 1 11818992989215827973 > <PUBCHEM_SHAPE_MULTIPOLES> 347.83 28.86 1.32 0.95 6.95 0.37 0.08 9.62 -1.22 1.21 -0.07 -0.23 0.12 -0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 622.111 > <PUBCHEM_SHAPE_VOLUME> 227.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM013604: 2-propanol, 1-(tert-dodecylthio)-
