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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM044949: (3 β, 5 α, 6β)-3-(acetyloxy)-5-bromo-6-hydroxy-androstan-17-one
57509104 -OEChem-10101916043D 57 60 0 1 0 0 0 0 0999 V2000 -2.9908 -2.7109 -0.0579 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1732 -3.2649 -1.2095 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5135 1.8174 0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0170 2.4058 0.2251 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3673 0.8388 -0.9363 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7497 -0.5248 0.8955 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6618 -1.2521 1.1089 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5112 -0.9264 -0.4218 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6003 0.1099 -0.7626 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4647 -1.3891 -0.2358 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3265 0.6682 0.4677 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8585 0.9982 1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6088 -1.0741 -1.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6227 -1.9270 -1.4157 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3222 1.5038 1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5434 -0.5528 2.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7149 -0.2937 -1.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1485 -0.0555 -0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2855 -2.6415 1.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4114 1.4553 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3002 0.7037 1.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6826 0.8935 -1.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0459 0.5360 0.4525 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0643 -0.3619 1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6926 1.8196 -0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0573 3.2247 -1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3627 -0.9218 1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9905 -1.8976 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0924 0.9592 -1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3787 1.2747 2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 1.5463 0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2999 -0.0879 -2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2001 -1.5233 -2.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2296 -1.9431 -2.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3464 2.5547 0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6072 1.5122 2.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9347 -0.3191 3.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2971 -1.2671 2.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3589 -0.4378 -2.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2035 -1.2214 -1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3978 0.6980 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7396 -0.1867 -1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2140 -2.5059 2.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1553 -3.2703 1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4051 -3.2099 1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0152 0.9795 2.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6399 1.5715 1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4375 1.6563 -2.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7222 0.5736 -1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9015 -0.1192 0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4056 -1.1198 1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5693 0.1396 2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8462 -0.8918 0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2931 -3.5498 -2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1835 3.8267 -0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0023 3.2202 -1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2822 3.6506 -1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 14 1 0 0 0 0 2 54 1 0 0 0 0 3 23 1 0 0 0 0 3 25 1 0 0 0 0 4 20 2 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 11 24 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 21 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 22 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 23 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 57509104 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 12 9 13 5 8 4 11 2 7 6 10 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.23 10 0.23 11 0.06 14 0.28 2 -0.68 20 0.45 22 0.06 23 0.28 25 0.66 26 0.06 3 -0.43 4 -0.57 5 -0.57 54 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 hydrophobe 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 5 9 11 17 20 22 rings 6 6 7 8 10 13 14 rings 6 6 8 9 11 12 15 rings 6 7 10 16 18 21 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 2 > <PUBCHEM_CONFORMER_ID> 036D84F000000001 > <PUBCHEM_MMFF94_ENERGY> 104.362 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.807 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18342744026381732380 105312 117 18410856551392980661 10863032 1 18411136926631476139 10948715 1 18335417937630098939 11552529 35 16372149903568293546 11725454 13 18260828146980711901 11961588 58 18410846685895253997 12173636 292 17968381263806049490 12633257 1 14418140620722535465 12730499 353 18271532992489419243 12788726 201 18044932609175063947 12969540 114 18273222984062190045 13103583 49 11026088898283223013 13224815 77 17845387694505640474 13544653 18 8502365612220027153 13583140 156 18260557761398589568 14142880 1 18114455768859923663 14251764 30 13326560904938234309 14341114 328 15864080870335777373 14468879 13 18335991891363319369 15061688 2 18335421231896161341 15163728 17 18264497187302641133 15219462 58 17972306589310876690 15238133 3 18259700091275034880 15664445 248 16466431058497236159 16945 1 17987813890317717114 17349148 13 15913059685742744598 173720 79 18335404760733764395 17492 54 17988922254205399169 17980427 23 16370736950171263311 19784866 140 15841547453972817565 200 152 14692578714599173880 20775438 99 14832977596550258789 21033648 29 18114755879388832760 21069387 34 15769787844359840552 21756936 100 17822580507509598388 21864079 5 17822867505624601084 22182313 1 17560228270972216899 22393880 68 17988638563056965949 22907989 373 18057330702189119429 23227448 37 18338234976667645325 23419403 2 17472190177547538523 23559900 14 17774737389742252398 238 59 17561082475521672039 2838139 119 18336255756879755629 4028521 119 18343024393161844281 46194498 28 17770791405270723156 463206 1 13398620650290774893 5104073 3 15647617903827241776 58260988 393 18041282158157289899 7808743 9 18333448750849006501 7970288 3 10735867383466834453 > <PUBCHEM_SHAPE_MULTIPOLES> 517.53 9.76 3.08 1.92 0.17 0.32 -0.25 -9.31 2.91 -3.27 0.56 0.43 0.43 0.91 > <PUBCHEM_SHAPE_SELFOVERLAP> 1082.186 > <PUBCHEM_SHAPE_VOLUME> 298.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044949: (3 β, 5 α, 6β)-3-(acetyloxy)-5-bromo-6-hydroxy-androstan-17-one
