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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM060980: Nile blue
16939 -OEChem-09192617203D 44 47 0 0 0 0 0 0 0999 V2000 -0.1805 -1.4636 -0.1504 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7694 -0.0925 0.0107 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6843 1.2497 0.1292 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3529 -2.8002 -0.3100 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.3982 0.2358 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5584 0.2956 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0088 0.6103 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0832 -0.4354 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1666 -1.1317 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6722 0.8935 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9714 -0.4031 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4383 -0.7684 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7752 0.9451 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1911 -1.4705 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0023 1.5652 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5355 -1.8117 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6452 1.8926 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0843 -2.0954 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4132 1.9479 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3327 -0.0579 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1364 1.5095 -1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3083 -2.1653 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7673 2.2761 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7252 1.2747 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6826 -1.8208 -0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5170 1.7341 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6896 0.5069 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5763 -2.0417 -0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1882 -1.4861 -0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6954 2.3956 0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3505 2.9341 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7704 -3.1304 -0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 2.7546 0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1185 -0.8028 -0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2783 1.9926 -1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4913 0.7220 -1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9324 2.2546 -1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3435 -2.2171 1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0070 -1.6374 1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6759 -3.1877 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0731 3.3126 0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7811 1.5288 0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 -3.7621 -0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -2.6920 -0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 5 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 6 2 0 0 0 0 3 10 1 0 0 0 0 4 16 2 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 12 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 7 19 2 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 18 2 0 0 0 0 10 17 1 0 0 0 0 11 16 1 0 0 0 0 11 20 2 0 0 0 0 12 25 1 0 0 0 0 13 21 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 22 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 17 2 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 23 1 0 0 0 0 19 33 1 0 0 0 0 20 24 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M CHG 1 4 1 M END > <PUBCHEM_COMPOUND_CID> 16939 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.16 10 0.18 11 0.09 12 -0.15 13 0.37 14 0.37 15 -0.15 16 0.3 17 -0.15 18 -0.14 19 -0.15 2 -0.84 20 -0.15 23 -0.15 24 -0.15 25 0.15 3 -0.63 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.2 41 0.15 42 0.15 43 0.4 44 0.4 5 0.1 6 0.35 7 0.09 8 0.08 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 cation 1 3 acceptor 1 4 acceptor 1 4 donor 6 1 3 6 8 9 10 rings 6 5 8 10 12 15 17 rings 6 6 7 9 11 16 18 rings 6 7 11 19 20 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 0000422B00000003 > <PUBCHEM_MMFF94_ENERGY> 85.0037 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.761 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18265044907708362672 10411042 1 17907861705010916454 10595046 47 18343301478797951425 10835480 77 18409161104753431485 11135609 12 17824279283382227219 11578080 2 13769363945415878748 11963148 33 18265047118831276666 12107183 9 17694792821818320528 12236239 1 17967530198840594800 12403259 226 18264767658588944228 12403259 415 18114458955467292037 12730499 353 18341337785886204818 12788726 201 17060065812995945601 12838862 33 18270100402038156744 13140716 1 17837212945221483480 13533116 47 18201154365064597024 14341114 176 18410300177044830755 14528608 73 18343018908498929564 14787075 74 18411698832875825971 14790565 3 17907017631534489916 15196674 1 18411982438098182483 17492 89 18341334371118724638 17844677 252 18341902835482450339 1813 80 17312824878873164549 200 152 18060415794752108705 20157964 124 18412260610266219677 20645477 70 18343022151742719446 21033650 10 16154271568461455380 21150785 3 17917419952753172173 21197605 99 18195532708183572498 21267235 1 18341621404078047750 21279426 13 18336265652637106959 221490 88 18339367370586053882 22149856 69 18268168589914099467 23402539 116 18113333133191496773 23557571 272 17531242825034391940 23559900 14 18410569578895041145 239999 70 18202008711891572006 29717793 49 17846498071746606301 3004659 81 18335421232154630634 335352 9 18412826872747208822 34934 24 18412539933496106383 350125 39 18411981347667268612 3545911 37 18410857672558753588 4073 2 18186526526809233091 4214541 1 18339644438820791305 42630746 31 18342738503612484814 4340502 62 17385724694755188066 474 4 18114467846555989988 474229 33 18412545448170739346 5104073 3 18412266094986904131 5283173 99 18187641376176757349 59755656 215 18411140234278027100 7495541 125 17703784834126588458 9709674 26 18410299099018959274 > <PUBCHEM_SHAPE_MULTIPOLES> 473.1 14.96 2.62 0.75 7.92 0.68 0 -1.55 -0.38 -1.1 0.06 0.69 0.03 1.4 > <PUBCHEM_SHAPE_SELFOVERLAP> 1045.044 > <PUBCHEM_SHAPE_VOLUME> 251.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060980: Nile blue
