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Showing structure for T3D4173: Argininic acid
160437 -OEChem-09032120363D 25 24 0 1 0 0 0 0 0999 V2000 2.8757 1.5925 0.4237 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 -1.9532 0.2007 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4638 -0.5266 -1.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9593 -0.2404 -0.0823 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8964 -1.4238 0.3855 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1398 0.7550 -0.2378 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7611 0.5134 0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1628 0.8864 -0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2849 0.3586 0.8027 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3553 1.0286 -0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7503 -0.7213 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2525 -0.2693 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4976 1.3018 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3121 -0.4183 1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4209 0.1188 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5940 1.8313 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6499 0.1116 1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7115 1.3154 -1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6169 1.8256 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 1.5041 0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6168 -2.6476 -0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3758 -2.2673 0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9068 -1.4672 0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1394 0.6161 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8349 1.6772 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 20 1 0 0 0 0 2 11 1 0 0 0 0 2 21 1 0 0 0 0 3 11 2 0 0 0 0 4 10 1 0 0 0 0 4 12 2 0 0 0 0 5 12 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 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> 160437 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 92 14 97 81 7 2 102 18 93 16 36 63 3 76 56 99 62 39 87 27 90 15 75 46 83 96 69 71 86 67 51 19 30 98 8 44 85 84 79 68 22 52 58 100 9 25 34 10 80 24 73 53 12 13 48 33 5 94 54 4 42 40 47 41 91 77 29 61 65 59 49 45 31 57 20 17 88 101 50 43 82 28 78 95 72 26 32 21 89 38 70 6 74 66 23 11 37 55 35 64 60 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.68 10 0.25 11 0.66 12 0.55 2 -0.65 20 0.4 21 0.5 22 0.4 23 0.4 24 0.4 25 0.4 3 -0.57 4 -0.7 5 -0.85 6 -0.85 9 0.34 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 donor 3 2 3 11 anion 4 4 5 6 12 cation > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 2 > <PUBCHEM_CONFORMER_ID> 000272B500000001 > <PUBCHEM_MMFF94_ENERGY> 17.3054 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.718 > <PUBCHEM_SHAPE_FINGERPRINT> 12162725 195 9367339340727634527 124424 183 17489586728100315625 12932764 1 17274811497852650017 13296908 3 18409726279230366865 13922767 16 9007067850570115708 14252887 29 18261395597885903321 14325111 11 18411978083349588465 177051 138 18342458179455004783 17834074 16 18412825798066491507 190213 19 18131912667502629473 19107657 162 18334012830605290163 19107657 47 15913325767408836761 20201158 50 18410855434516977514 20279233 1 18335411374787935505 20281407 28 18408042896805422521 20606313 2 8070027765843195838 20645477 70 18059568075133616343 21293036 1 16226055491298692941 22096605 113 11025811893660150119 22485316 2 18409444782678554007 23402539 116 17313098636336884750 449060 23 18040151816673708949 449060 50 18200871914924919777 581208 293 18341039809091157370 94968 8 18411422804128870414 > <PUBCHEM_SHAPE_MULTIPOLES> 214.4 7.43 1.49 0.87 4.94 0.35 -0.03 1.64 -0.3 -0.44 0.07 -0.48 -0.05 0.62 > <PUBCHEM_SHAPE_SELFOVERLAP> 407.104 > <PUBCHEM_SHAPE_VOLUME> 130 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4173: Argininic acid