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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM009802: Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione, 16-nitro-
67187 -OEChem-10091917143D 54 62 0 0 0 0 0 0 0999 V2000 5.5197 -2.9166 0.0058 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7357 -2.7476 -0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7762 3.8071 -1.0993 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7725 3.8090 1.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9733 3.2379 -0.0008 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3637 -0.5111 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5094 -0.4680 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6632 0.7188 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7723 0.7403 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6265 -1.7265 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.7049 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 -0.5246 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9516 -0.4382 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5522 0.6787 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6613 0.7870 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -1.7622 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6498 -1.6554 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4420 1.8931 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5156 1.9375 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3684 -2.9296 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5866 -2.8853 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8358 1.8762 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0386 0.6507 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9093 1.9624 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1479 0.8035 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7572 -2.9549 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9756 -2.8688 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9458 -1.8344 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7202 -0.5783 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1296 -1.6832 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8661 -0.4046 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8381 1.8113 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9124 1.9876 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1223 -0.6508 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2697 -0.4349 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2364 1.7461 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3120 1.9642 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8783 0.5153 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9903 0.7532 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1379 2.9385 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8828 -3.9013 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1304 -3.8712 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3623 2.8281 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3782 2.9424 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2585 -3.9190 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5056 -3.8174 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4043 2.8068 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4463 2.9686 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6394 -1.6065 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8152 -1.3748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8198 2.6625 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8675 2.8977 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9628 0.4640 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0758 0.7344 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 2 0 0 0 0 2 30 2 0 0 0 0 3 5 1 0 0 0 0 4 5 2 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 18 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 21 2 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 22 2 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 28 1 0 0 0 0 17 27 2 0 0 0 0 17 30 1 0 0 0 0 18 22 1 0 0 0 0 19 24 2 0 0 0 0 19 40 1 0 0 0 0 20 26 2 0 0 0 0 20 41 1 0 0 0 0 21 27 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 29 1 0 0 0 0 23 32 2 0 0 0 0 24 44 1 0 0 0 0 25 31 1 0 0 0 0 25 33 2 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 30 31 1 0 0 0 0 31 35 2 0 0 0 0 32 36 1 0 0 0 0 32 47 1 0 0 0 0 33 37 1 0 0 0 0 33 48 1 0 0 0 0 34 38 1 0 0 0 0 34 49 1 0 0 0 0 35 39 1 0 0 0 0 35 50 1 0 0 0 0 36 38 2 0 0 0 0 36 51 1 0 0 0 0 37 39 2 0 0 0 0 37 52 1 0 0 0 0 38 53 1 0 0 0 0 39 54 1 0 0 0 0 M CHG 2 3 -1 5 1 M END > <PUBCHEM_COMPOUND_CID> 67187 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 42 1 -0.57 16 0.09 17 0.09 18 0.13 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 24 -0.15 26 -0.15 27 -0.15 28 0.4 29 0.09 3 -0.52 30 0.4 31 0.09 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.52 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.91 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 6 12 14 16 23 28 29 rings 6 13 15 17 25 30 31 rings 6 23 29 32 34 36 38 rings 6 25 31 33 35 37 39 rings 6 6 10 12 16 20 26 rings 6 6 7 8 9 10 11 rings 6 6 8 12 14 18 22 rings 6 7 11 13 17 21 27 rings 6 7 9 13 15 19 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 39 > <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> 0001067300000001 > <PUBCHEM_MMFF94_ENERGY> 174.0179 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.405 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18186803573458175651 10006869 2 18340198601719764730 10411042 1 17762056541872804482 11007060 377 18338526252896648609 11135926 11 18409156706136922671 11578080 2 17058627776399174242 12133447 93 18270131105994582300 12838862 33 18338781373484811248 13402501 40 18410011039498278382 13811026 1 18410291423558583603 14394314 77 18412267211863776865 14849402 71 18411421730603681617 15064986 96 17988655094766370831 15131766 46 15576996301775782510 15183329 4 18411419505340539315 15276724 80 18337668607582282759 15320467 1 18410855451543508452 15361156 5 18113625629138724053 15439362 3 18049441745305805672 15890870 6 18409167709816760823 15927050 60 17622161691413451364 16087824 20 18338235969048040981 16112460 7 18341623564610031201 18608769 82 18410009957535823907 18681886 176 18270955851368245771 19319366 153 17822291249662511202 19611394 137 17970641885435471731 20642791 178 18043259126712650660 20721686 56 18407763634259375347 21033648 29 17773860052061026034 21057603 40 16845301493136837902 21792934 111 18339631253724555424 22311459 1 18410573989462788365 23559900 14 18340480158184536953 24771293 8 18343306929153914441 24771750 20 17973738153007382692 249057 3 18410855473725382733 3178227 256 18336278881484259385 335352 9 18410855477751233973 350125 39 18410854369222305879 4017518 198 17346886654418417878 4073 2 18114467850207775810 4093350 32 17346319258761958806 4144715 1 18335432295806743555 6009941 240 17676211290015111866 6086070 43 17131826620810235563 6328613 192 18412545401242564939 99344 41 18410292505879779716 > <PUBCHEM_SHAPE_MULTIPOLES> 774.14 20.2 3.98 0.65 2.8 0.31 0 3.05 0 -0.42 0 -0.03 0.16 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 1851.206 > <PUBCHEM_SHAPE_VOLUME> 378.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM009802: Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione, 16-nitro-
