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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM041152: Epitestosterone sulfate
53481658 -OEChem-03252319513D 53 56 0 1 0 0 0 0 0999 V2000 -5.5760 0.2061 -0.1970 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0322 0.1304 0.3276 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5109 0.6645 -1.1872 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4297 0.4945 1.1628 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6898 1.3805 -1.0418 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9685 -1.0963 -0.7025 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0291 0.6070 0.3686 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7302 -0.7627 0.2398 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4568 0.5174 0.7828 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2767 -0.4793 -0.0778 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7966 -0.5634 0.3475 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8741 -1.7415 -0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5717 -1.8508 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0213 -0.3949 -0.5300 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3045 1.2962 -0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1169 1.9041 0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6030 0.6908 -1.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3745 0.8494 0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0375 -1.3739 1.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5511 1.8364 1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5673 -1.3407 -0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9839 -1.2984 1.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0776 -1.1840 -0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5566 1.2353 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4551 0.2733 -0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5501 1.1971 1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4661 0.1543 1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2649 -0.0928 -1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8549 -1.4373 -1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 -2.7384 -0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0995 -2.5323 -0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5872 -2.3191 0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4211 -1.2730 -1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4990 1.1350 -1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4035 2.3796 -0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1134 2.3302 -0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5448 2.5900 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3440 1.4781 -1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4017 0.2455 -2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6295 -2.2897 1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1273 -1.6279 2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6060 -0.6832 2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5570 1.5421 2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9860 2.8426 1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2446 -0.9848 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3277 -2.4099 -0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0185 -1.2298 2.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3491 -0.8842 2.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 -2.3644 1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5371 -1.6718 -1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4860 -1.6437 0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9260 2.2490 0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4049 0.5715 1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 2 14 1 0 0 0 0 3 25 2 0 0 0 0 4 53 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 26 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 11 18 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 24 2 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53481658 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 4 8 5 9 6 2 7 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 1.67 11 0.14 14 0.28 18 -0.28 2 -0.46 20 0.14 23 0.06 24 -0.14 25 0.49 3 -0.57 4 -0.68 5 -0.65 52 0.15 53 0.5 6 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 4 1 4 5 6 anion 5 7 8 14 15 17 rings 6 11 18 21 23 24 25 rings 6 7 8 9 10 12 13 rings 6 9 10 11 16 18 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 5 > <PUBCHEM_CONFORMER_ID> 033010BA00000001 > <PUBCHEM_MMFF94_ENERGY> 68.6736 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.932 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18260546727390358843 11578080 2 16054607668639191730 12011746 2 18342178873215226036 12166972 35 16559029419780766337 12236239 1 16774078487957268489 12403259 415 18409438189883116973 12596602 18 14851601072845661293 12730499 353 18333735701861410410 12788726 201 18271242712086616608 13402501 40 18410011031019250260 13533116 47 14836408017062403118 14617045 38 18333453144468207130 14790565 3 18341337703733726097 15048467 5 17312823783756678350 15099037 51 18343582949395136375 15183329 4 17988926652309718161 15475509 8 17559694883321164188 15788980 27 14692568832269783361 16728300 4 11958634161927232340 17980427 23 14779544531607426175 1813 80 16917082044588160464 18186145 218 18271792540924938760 18335252 98 17022630783876482315 18608769 82 18187089498416942819 19377110 9 13695869186690850997 200 152 17346598577511858826 20645477 70 18273214179885694070 20832881 197 17918274242352725408 21033648 29 18337381729558143896 21267235 1 17988650700238788086 21285901 2 18059020475820676444 21792961 116 18335713711270310766 22079108 93 14490475322156191668 221357 26 18272369750528784340 2215653 11 18272929423142356797 22224240 67 12252188506708607196 23522609 53 18269298827184633041 23559900 14 17703502302746269496 29717793 49 16415487051704342756 3004659 81 18336829698281987862 335352 9 18272653467857835636 34797466 226 17386016069784451214 350125 39 18341334409636202377 3545911 37 17603868897117733214 4093350 32 16415200109492818144 4340502 62 16732703839750415826 46194498 28 18408044026777857292 465052 167 17561085825754366796 5104073 3 18341885338223881411 542803 24 18335419071242761847 58260988 393 15719387304841878877 59755656 215 18342176656801150494 > <PUBCHEM_SHAPE_MULTIPOLES> 488.99 13.65 1.84 1.34 7.73 0.01 0.2 -1.66 -3.23 -0.73 0.18 0 0 0.51 > <PUBCHEM_SHAPE_SELFOVERLAP> 1031.713 > <PUBCHEM_SHAPE_VOLUME> 277.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM041152: Epitestosterone sulfate
