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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM020674: Variotin
5354035 -OEChem-10091915023D 46 46 0 1 0 0 0 0 0999 V2000 -4.5107 -1.2189 1.5307 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 -2.5379 -1.2308 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3580 1.7711 -1.3896 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8297 0.4378 -0.1668 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1208 0.0820 -0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0117 1.0803 -0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7263 -0.5721 0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2152 -0.5407 0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 -0.3750 -0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8552 0.8474 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8595 -1.4417 -0.3546 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9848 1.8697 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5616 0.9130 -0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4777 -0.9330 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8944 3.0198 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3813 -0.9177 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4107 0.3468 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1332 -0.3824 -0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2347 0.2542 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3546 -1.4146 1.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0488 -0.2881 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1110 0.5444 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1222 -0.6680 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8791 1.3268 -1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1777 2.0087 -0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0708 0.0100 1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0948 -1.5983 0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9263 -0.8511 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9389 -0.0387 -1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8326 0.4960 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9013 1.3605 0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 -1.8313 0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9484 1.3641 0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9784 2.2732 -0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3837 -0.5482 -1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9399 2.6525 2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9572 3.5708 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7239 3.7176 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5217 0.0414 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1464 -2.2028 -2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1894 -0.0311 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1344 0.5734 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6399 -2.2383 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3171 -1.7887 1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0654 -0.6081 2.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1597 -0.6235 1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 11 1 0 0 0 0 2 40 1 0 0 0 0 3 13 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 17 39 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 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5354035 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 463 638 14 175 56 62 522 273 149 34 9 632 684 154 367 104 260 169 456 20 275 215 17 245 311 207 612 138 32 127 291 294 614 124 3 107 423 397 381 132 88 532 114 39 653 22 42 555 29 581 263 492 253 271 27 243 18 128 5 256 134 145 51 13 592 186 50 220 125 695 536 86 7 677 79 328 89 46 605 78 75 67 680 137 324 426 601 178 60 688 129 281 185 91 686 579 486 171 336 571 40 179 239 10 274 70 26 488 117 80 569 83 475 673 667 319 71 143 465 135 2 443 16 24 255 360 329 609 551 81 479 96 310 657 119 495 8 386 148 431 180 382 462 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.57 11 0.42 13 0.62 14 -0.29 16 -0.14 17 -0.14 18 -0.15 19 -0.15 2 -0.68 20 0.14 21 -0.15 3 -0.57 35 0.15 39 0.15 4 -0.42 40 0.4 41 0.15 42 0.15 46 0.15 6 0.3 7 0.06 8 0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 1 2 donor 1 20 hydrophobe 1 3 acceptor 5 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 3 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 0051B23300000001 > <PUBCHEM_MMFF94_ENERGY> 32.504 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.522 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18260264183583976216 10299344 5 16702303442537661623 10638233 991 17132114662696976992 10968037 39 17749394750539094687 11101153 10 18131355210739293809 11315181 36 18342459232386780025 11719270 70 15647051551810784338 12516196 113 18334577927884071365 12596602 18 18340772550419403537 12730499 353 18412547605204612654 12838862 33 17385712613819233799 13288520 33 18113342990769039191 13914758 101 12035717700634244439 13955234 65 18338794504139221970 14170010 4 18408887356364786188 1420 363 18409173177595010775 14251732 16 18408604772742667731 14251764 18 16487253275076228311 14461889 52 18040437719957063162 15183329 4 13830138303742146376 155225 6 17976259355658377236 15716309 27 17988925540150695535 1768 4 18200595929597149152 17844677 252 18200882759986101044 20157964 124 18272933826364647156 20554085 129 16950273014247631065 21150785 3 17346597499538390573 21267235 1 17676501549423613395 21521721 280 18272655653437390346 220451 1 16487251058387943735 22079108 93 18186237342761780054 22224240 67 17385439943029465242 23081809 10 16630528397213116666 23424782 7 18410577326894827619 23522609 53 16629984186317839008 23559900 14 17967253122364075925 28498 318 8790893981613380296 2916195 48 18334010601685964440 300161 21 17240762857230485947 34797466 226 17846222155143404972 4072396 5 15357697483766307010 4340502 62 17967811652848949370 444735 82 18408606976531318252 445580 126 17988634234600499712 445580 167 18201146745855969941 5104073 3 17896315826962530528 531348 171 11458415860859244763 57634706 280 18261950851679884858 59682541 35 18262520410960337297 59755656 520 16272201973611892263 > <PUBCHEM_SHAPE_MULTIPOLES> 409.58 23.34 2.12 1.19 1.4 0.77 -0.22 7.89 -1.52 -5.31 -0.15 0.15 -0.13 3.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 809.291 > <PUBCHEM_SHAPE_VOLUME> 244 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020674: Variotin
