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Showing structure for T3D0812: Glufosinate
4794 -OEChem-10171906203D 23 22 0 1 0 0 0 0 0999 V2000 -2.5521 -0.2041 -0.0659 P 0 0 1 0 0 0 0 0 0 0 0 0 -2.5619 0.2982 -1.5964 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6416 -1.6801 0.1110 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7630 -1.6132 0.3413 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6155 0.1856 -0.7456 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 1.8443 0.1690 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0082 0.4933 0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2508 -0.1813 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5560 0.4367 0.5424 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8498 0.7272 0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7491 -0.3066 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0070 1.5617 0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0238 0.4099 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2331 -0.1529 -1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2103 -1.2455 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 0.3633 1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8822 0.5328 1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7025 1.8012 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8208 0.4566 0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6624 1.9400 -0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5768 2.2107 0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3474 0.1167 -2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5361 -2.0911 -0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 22 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 0 0 0 0 5 11 2 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4794 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 7 40 23 33 41 35 37 25 43 16 29 39 19 26 42 36 3 21 24 13 10 14 6 34 12 2 18 17 28 15 9 27 8 1 5 30 32 11 20 22 38 31 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 0.97 11 0.66 2 -0.77 20 0.36 21 0.36 22 0.5 23 0.5 3 -0.7 4 -0.65 5 -0.57 6 -0.99 9 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 3 4 5 11 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 000012BA00000007 > <PUBCHEM_MMFF94_ENERGY> 1.9702 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.43 > <PUBCHEM_SHAPE_FINGERPRINT> 10130415 120 18060702771191587849 10219947 1 11024102144837105594 12932764 1 17749379382407488633 14144814 61 18342457023660409475 14325111 11 18341895233448378273 14390081 3 14490190509599320044 14577589 140 17275107219525681181 15775835 57 18260272944742402923 18186145 218 18410290328347327880 20201158 50 18342458127462047847 20211469 26 12319735843392153161 20645477 70 18335419002550223978 23380061 50 13614228279095489991 23402539 116 14836119906772956089 23552423 10 18338796839651085529 3248919 1 18270667770763300241 93112 12 18411418440399665737 9939556 21 18341895220742908801 > <PUBCHEM_SHAPE_MULTIPOLES> 201.77 6.71 1.37 0.93 0.5 0.11 -0.29 0.4 -0.29 -0.24 0.18 0.46 -0.06 -0.22 > <PUBCHEM_SHAPE_SELFOVERLAP> 363.183 > <PUBCHEM_SHAPE_VOLUME> 130.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0812: Glufosinate