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Showing structure for T3D4489: Coumaphos
2871 -OEChem-09292113043D 38 39 0 0 0 0 0 0 0999 V2000 5.9992 0.3437 0.1474 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7165 0.3480 2.3717 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9682 0.1398 0.4489 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.9962 -0.9221 -0.3085 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1504 1.3821 0.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4375 -0.3794 -0.0239 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7986 1.4689 -0.4742 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0964 2.5366 0.3604 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1870 -1.0361 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4817 0.1591 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6631 -1.0063 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6375 -0.9566 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 0.2167 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4351 -2.2078 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 -2.1682 -0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2736 0.1808 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 -2.3220 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 1.4588 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8549 -1.6974 0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5037 2.6525 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2472 -1.9183 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1695 3.7272 -1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3971 1.1818 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9133 -3.1781 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5204 -3.0915 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0944 -3.0109 0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4756 -2.2342 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1585 -2.7833 -1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8584 -1.8324 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1589 -2.4161 -0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2106 2.9897 0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5785 2.4465 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2593 -1.7728 -1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6010 -2.9284 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9499 -1.1946 0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4430 3.4036 -2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0926 3.9254 -1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6979 4.6571 -0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 18 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 19 21 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 20 22 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2871 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 35 13 2 14 40 39 29 3 4 16 28 32 30 12 11 27 26 20 10 6 36 33 19 34 31 24 25 9 8 22 18 17 5 21 7 38 23 37 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.14 10 0.08 11 -0.17 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 0.15 17 0.14 18 0.71 19 0.28 2 -0.68 20 0.28 23 0.15 24 0.15 25 0.15 3 1.49 4 -0.35 5 -0.23 6 -0.55 7 -0.55 8 -0.57 9 0.03 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 8 acceptor 6 5 9 10 11 16 18 rings 6 9 10 12 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 00000B3700000001 > <PUBCHEM_MMFF94_ENERGY> 50.8567 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.249 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17894918437782851811 10670039 82 18261689146280025340 12107183 9 17684357361238300026 12236239 1 17775573039273586954 12403259 118 18260824882769117776 12403259 226 18412259549747160905 12403259 415 18130780174821208608 12403260 363 18335138691503771655 12616971 3 14189570845284749538 12916754 54 18342743992306596923 13583140 156 18043545910089325027 13944108 23 15736828527092247493 14251764 38 18260270732803123404 14787075 74 18129943498297109827 15196674 1 18339642239839538942 17844677 252 18411424977208157942 18186145 218 18130799923349535718 200 152 18131070446418526771 21267235 1 18342183284400132494 21279426 13 18268713797478829510 21315763 129 18408881811382132516 21315764 268 18340762745357732888 21524375 3 18272655687765577366 21709351 56 18270677554677851206 22393880 68 18265616485306692695 23402539 116 18260264166557159207 23559900 14 17909827635331313286 350125 39 18341896298684624595 3545911 37 18272934959803743370 4214541 1 18339080393523966037 4325135 7 17988645233294455927 474229 33 18341613771605099887 5104073 3 18340202986327123034 5283173 99 18040703746390012805 59554788 248 17703506602103615167 90127 26 18188783751372113826 > <PUBCHEM_SHAPE_MULTIPOLES> 432.97 12.69 3.27 1.04 0.88 2.15 -0.64 -1.16 -0.16 2.3 1.04 1.12 0.32 1 > <PUBCHEM_SHAPE_SELFOVERLAP> 864.322 > <PUBCHEM_SHAPE_VOLUME> 259 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4489: Coumaphos