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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM012478: Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-bis(3,5-dimethylphenyl)-
62555 -OEChem-03242323193D 72 80 0 0 0 0 0 0 0999 V2000 -5.5844 -2.3277 -0.2811 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5855 -2.3286 0.2753 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5855 2.3298 0.2754 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5858 2.3299 -0.2708 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7125 0.0008 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7124 0.0005 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 0.0010 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 0.0009 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7171 -1.2262 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7171 -1.2262 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 1.2281 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 1.2280 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8679 0.0010 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 0.0008 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5665 -1.2053 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5666 -1.2056 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5667 1.2072 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 1.2070 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4831 -2.4145 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 -2.4146 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 2.4164 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4832 2.4164 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8746 -2.4106 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8744 -2.4108 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8745 2.4124 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8746 2.4123 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0457 -1.2386 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0458 -1.2391 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0460 1.2404 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0461 1.2403 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1608 0.0001 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1605 -0.0001 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8453 -1.0863 0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8440 -1.0857 -0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8463 1.0852 -0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8471 1.0844 0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2402 -1.0876 0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2388 -1.0868 -0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2412 1.0840 -0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2419 1.0833 0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9381 -0.0024 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9378 -0.0024 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9852 -2.2495 1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9829 -2.2479 -1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9876 2.2439 -1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9894 2.2426 1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0147 -3.3949 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 -3.3950 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0147 3.3969 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0149 3.3968 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3916 -3.3666 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3913 -3.3669 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3916 3.3684 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 3.3682 -0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3474 -1.9123 1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3460 -1.9131 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3500 1.9141 -1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3511 1.9102 1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0255 -0.0033 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0253 -0.0038 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9846 -2.3349 0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4624 -3.1891 0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0902 -2.1372 2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9517 -3.0917 -0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0324 -2.0009 -1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5447 -2.5583 -2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5709 2.5330 -2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0449 2.0070 -1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9286 3.0986 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4659 3.1833 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0991 2.1255 2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9868 2.3299 0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 2 0 0 0 0 2 28 2 0 0 0 0 3 29 2 0 0 0 0 4 30 2 0 0 0 0 5 27 1 0 0 0 0 5 29 1 0 0 0 0 5 31 1 0 0 0 0 6 28 1 0 0 0 0 6 30 1 0 0 0 0 6 32 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 10 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 21 2 0 0 0 0 12 22 2 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 23 1 0 0 0 0 15 27 1 0 0 0 0 16 24 1 0 0 0 0 16 28 1 0 0 0 0 17 25 2 0 0 0 0 17 29 1 0 0 0 0 18 26 2 0 0 0 0 18 30 1 0 0 0 0 19 23 2 0 0 0 0 19 47 1 0 0 0 0 20 24 2 0 0 0 0 20 48 1 0 0 0 0 21 25 1 0 0 0 0 21 49 1 0 0 0 0 22 26 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 31 33 2 0 0 0 0 31 35 1 0 0 0 0 32 34 2 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 33 55 1 0 0 0 0 34 38 1 0 0 0 0 34 56 1 0 0 0 0 35 39 2 0 0 0 0 35 57 1 0 0 0 0 36 40 2 0 0 0 0 36 58 1 0 0 0 0 37 41 2 0 0 0 0 37 43 1 0 0 0 0 38 42 2 0 0 0 0 38 44 1 0 0 0 0 39 41 1 0 0 0 0 39 45 1 0 0 0 0 40 42 1 0 0 0 0 40 46 1 0 0 0 0 41 59 1 0 0 0 0 42 60 1 0 0 0 0 43 61 1 0 0 0 0 43 62 1 0 0 0 0 43 63 1 0 0 0 0 44 64 1 0 0 0 0 44 65 1 0 0 0 0 44 66 1 0 0 0 0 45 67 1 0 0 0 0 45 68 1 0 0 0 0 45 69 1 0 0 0 0 46 70 1 0 0 0 0 46 71 1 0 0 0 0 46 72 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 62555 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 52 1 -0.57 15 0.09 16 0.09 17 0.09 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.54 28 0.54 29 0.54 3 -0.57 30 0.54 31 0.12 32 0.12 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.14 38 -0.14 39 -0.14 4 -0.57 40 -0.14 41 -0.15 42 -0.15 43 0.14 44 0.14 45 0.14 46 0.14 47 0.15 48 0.15 49 0.15 5 -0.24 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.24 60 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 31 33 35 37 39 41 rings 6 32 34 36 38 40 42 rings 6 5 13 15 17 27 29 rings 6 6 14 16 18 28 30 rings 6 7 11 13 17 21 25 rings 6 7 8 9 10 11 12 rings 6 7 9 13 15 19 23 rings 6 8 10 14 16 20 24 rings 6 8 12 14 18 22 26 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 46 > <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> 0000F45B00000001 > <PUBCHEM_MMFF94_ENERGY> 199.9075 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.222 > <PUBCHEM_SHAPE_FINGERPRINT> 10580692 12 18411701006050045986 12013929 94 18411982490835685043 12522641 33 17560801013314319670 12664476 115 18334289872716893333 13811026 1 18410857663446423618 13947947 19 18410575123317791670 13947947 74 18333735702298799139 14394314 77 18270123400855265496 15064986 266 18340768118604432805 15065858 18 18411134740376629668 15131766 46 15866912245962979334 15289351 153 18343579612131909177 15840311 113 18259989301762198372 15890870 6 18410292505948851711 16067689 302 18200879479507248470 16087824 20 18409728422772975869 16728433 110 18343018921416090633 18608769 82 18411417327755105760 19611394 137 17969517084876291347 19841028 212 17894907369737299642 20721686 56 18335425656118872827 21057603 40 16988571151958989038 232437 2 18410857663446683463 24771293 8 18271251526092652473 24893992 56 18260269684783370650 335352 9 18410573976561516853 335507 130 18059855056184495511 4073 2 18041283282600127155 4625314 4 18410856602589462580 6691757 9 16415205611562728743 > <PUBCHEM_SHAPE_MULTIPOLES> 913.22 37.62 3.08 0.77 0.01 0 0 -0.03 0.1 0 0 0 0 2.8 > <PUBCHEM_SHAPE_SELFOVERLAP> 2135.019 > <PUBCHEM_SHAPE_VOLUME> 464.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM012478: Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-bis(3,5-dimethylphenyl)-
