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Showing structure for CHEM044890: 1-amino-4-(2-(5-chloro-6-fluoro-pyrimidin-4-ylamino-methyl)-4-methyl-6-sulfo-phenylamino)-9,10-dioxo-9,10-dihydro-anthracene-2-sulfonic acid
44151047 -OEChem-10101916023D 62 66 0 0 0 0 0 0 0999 V2000 -1.4167 4.5565 0.9459 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0499 2.6673 -2.5959 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6113 -2.8032 -1.5116 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3897 5.4082 0.9008 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5673 -3.0722 0.8894 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4289 0.0080 -1.1464 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3050 2.3570 -4.1593 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0575 -1.8967 -2.7524 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4950 2.7905 -2.5004 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8229 3.7320 -2.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5723 -3.7680 -1.1895 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9597 -3.2387 -1.8328 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3315 -1.5115 0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7451 1.7127 -2.1242 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3699 1.6792 1.8187 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9506 1.5234 2.0409 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3435 3.4326 1.5693 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0855 -1.1081 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2571 -0.7475 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0941 -0.3027 -0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6182 -1.1622 0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 0.8628 -1.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 1.2182 -1.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7624 -0.2806 1.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5855 0.4149 -1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 -2.3409 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8443 -2.7093 0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5147 -0.6709 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8529 -1.9038 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7475 -1.6931 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5717 0.3045 2.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0359 0.0701 1.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1652 -0.4608 1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0210 -1.3424 0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1782 -3.8755 1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1955 -2.2645 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5268 -0.0859 1.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5173 -4.2311 1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5238 -3.4274 0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1243 2.2778 1.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0467 3.5984 1.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2258 4.1285 1.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 2.1545 1.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1634 -2.5129 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6300 0.6810 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7506 0.2876 3.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6813 -0.3183 2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1500 0.7560 2.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9159 -1.7413 -0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4141 -4.5207 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0006 -1.6568 -0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7259 1.4925 -2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4911 2.5366 -2.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8882 -0.8258 2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5226 0.8977 2.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2351 -0.0302 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1749 2.2975 1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7757 -5.1360 1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5656 -3.7066 1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1806 1.5985 -4.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1306 -1.5743 -2.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0163 1.5709 2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 7 1 0 0 0 0 2 9 2 0 0 0 0 2 10 2 0 0 0 0 2 23 1 0 0 0 0 3 8 1 0 0 0 0 3 11 2 0 0 0 0 3 12 2 0 0 0 0 3 30 1 0 0 0 0 4 42 1 0 0 0 0 5 26 2 0 0 0 0 6 28 2 0 0 0 0 7 60 1 0 0 0 0 8 61 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 13 44 1 0 0 0 0 14 22 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 31 1 0 0 0 0 15 40 1 0 0 0 0 15 57 1 0 0 0 0 16 40 1 0 0 0 0 16 43 2 0 0 0 0 17 42 2 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 19 25 2 0 0 0 0 20 22 1 0 0 0 0 20 28 1 0 0 0 0 21 24 2 0 0 0 0 21 30 1 0 0 0 0 22 23 2 0 0 0 0 23 25 1 0 0 0 0 24 31 1 0 0 0 0 24 32 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 27 29 1 0 0 0 0 27 35 2 0 0 0 0 28 29 1 0 0 0 0 29 36 2 0 0 0 0 30 34 2 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 32 33 2 0 0 0 0 32 48 1 0 0 0 0 33 34 1 0 0 0 0 33 37 1 0 0 0 0 34 49 1 0 0 0 0 35 38 1 0 0 0 0 35 50 1 0 0 0 0 36 39 1 0 0 0 0 36 51 1 0 0 0 0 37 54 1 0 0 0 0 37 55 1 0 0 0 0 37 56 1 0 0 0 0 38 39 2 0 0 0 0 38 58 1 0 0 0 0 39 59 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 43 62 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 44151047 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 16 49 53 71 56 67 66 5 84 80 44 74 3 81 4 11 26 2 42 40 10 85 61 63 6 59 24 68 32 20 52 54 19 83 30 28 62 76 15 36 48 69 22 50 14 34 18 29 21 60 13 17 51 78 37 7 23 45 86 64 70 46 82 58 39 43 79 25 57 27 35 47 75 77 8 41 65 73 12 31 38 72 9 55 33 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 57 1 -0.18 10 -0.65 11 -0.65 12 -0.65 13 -0.6 14 -0.9 15 -0.87 16 -0.62 17 -0.62 18 0.09 19 0.1 2 1.49 20 0.09 21 0.1 22 0.1 23 -0.01 24 -0.14 25 -0.15 26 0.4 27 0.09 28 0.4 29 0.09 3 1.49 30 -0.01 31 0.51 32 -0.15 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 0.14 38 -0.15 39 -0.15 4 -0.19 40 0.41 41 0.18 42 0.5 43 0.47 44 0.4 45 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.4 53 0.4 57 0.4 58 0.15 59 0.15 6 -0.57 60 0.5 61 0.5 62 0.15 7 -0.68 8 -0.68 9 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 23 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 cation 1 13 donor 1 14 cation 1 14 donor 1 15 cation 1 15 donor 1 17 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 16 17 43 cation 4 2 7 9 10 anion 4 3 8 11 12 anion 6 16 17 40 41 42 43 rings 6 18 19 20 22 23 25 rings 6 18 20 26 27 28 29 rings 6 21 24 30 32 33 34 rings 6 27 29 35 36 38 39 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 43 > <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> 36 > <PUBCHEM_CONFORMER_ID> 02A1B10700000001 > <PUBCHEM_MMFF94_ENERGY> 150.3262 > <PUBCHEM_FEATURE_SELFOVERLAP> 116.887 > <PUBCHEM_SHAPE_FINGERPRINT> 11331351 85 18269846315192232046 11456790 92 18189638059734281393 11578080 2 18340469154330949869 12156800 1 17097188568414001856 12788726 201 18196111974875578218 13004483 165 18340210665686372059 13165053 137 15305595651741704819 13692114 37 17332249693446273897 14068700 675 18263376797390089346 14674994 50 17975124340758754974 15200665 1 17180788672411986498 15475509 84 18267309728992191288 19315092 285 17411864613075089679 19319366 153 17903951033664471379 20691752 17 17837791271511681145 21133410 90 18269262470560772565 23559900 14 17896050982885309979 25222932 49 16334962385020382719 3552219 110 18263662688252855306 392239 28 18270950285755489698 4058900 60 17763462111909361440 469060 322 17968959504354760180 5080951 261 17756410574937515754 57527306 92 18189337862489166571 6086070 43 18200579350970093143 > <PUBCHEM_SHAPE_MULTIPOLES> 815.36 9.72 6.6 2.96 1.09 5.02 2.06 -13.15 -3.69 -1.57 -0.56 1.34 2.1 -2.64 > <PUBCHEM_SHAPE_SELFOVERLAP> 1786.387 > <PUBCHEM_SHAPE_VOLUME> 446.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044890: 1-amino-4-(2-(5-chloro-6-fluoro-pyrimidin-4-ylamino-methyl)-4-methyl-6-sulfo-phenylamino)-9,10-dioxo-9,10-dihydro-anthracene-2-sulfonic acid
