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Showing structure for T3D4631: N-(2-Cyanoethyl)valine
11665476 -OEChem-10201909373D 26 25 0 1 0 0 0 0 0999 V2000 0.8567 -2.2596 -0.5659 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 -1.3085 1.4674 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.8947 -0.0447 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7967 -0.3123 -0.1857 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3419 0.9509 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0389 0.1221 -0.5146 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5946 0.2611 -0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5882 1.4266 1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3495 0.1711 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 -1.1887 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5432 0.9838 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8018 0.2587 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1990 1.8548 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9001 -0.1067 -1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1402 1.7940 -0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4394 -0.0404 -1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8421 -0.6341 -0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4572 0.9351 -0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8217 0.5953 1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4452 2.1097 1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7343 1.9744 1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 -0.0361 -1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3728 -0.7915 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4337 1.1991 1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5846 1.9487 -0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8527 -3.1049 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 26 1 0 0 0 0 2 10 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 4 12 3 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11665476 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 39 11 13 27 23 16 4 12 37 19 10 31 36 24 25 3 28 35 17 22 14 38 7 26 40 41 32 15 20 21 9 34 33 18 8 29 6 2 30 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.65 10 0.66 11 0.2 12 0.36 15 0.36 2 -0.57 26 0.5 3 -0.9 4 -0.56 6 0.33 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 acceptor 3 1 2 10 anion 3 5 7 8 hydrophobe > <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> 1 > <PUBCHEM_CONFORMER_ID> 00B2004400000001 > <PUBCHEM_MMFF94_ENERGY> 11.6748 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.58 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 17313108557305397100 11062470 55 14418134036769655837 12932764 1 16414903159490288749 13380535 76 18334017206886989739 170605 34 18335423469247035949 20279233 1 16805612456199523249 20645477 70 18262794056902893423 21730867 7 18260548900796693773 23402655 69 18409165477050906669 23557571 272 17604148130295680317 3060560 45 18343019990872763086 366044 4 18410015463926510150 4990 188 18060148625741723324 581208 293 18113898264782530541 7364860 26 18271806753051089486 81539 233 17894351081335519758 > <PUBCHEM_SHAPE_MULTIPOLES> 225.25 6.88 1.59 0.99 7.98 0.74 0.23 -1.38 -0.87 -0.88 0.21 -0.75 0.07 0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 423.423 > <PUBCHEM_SHAPE_VOLUME> 138.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4631: N-(2-Cyanoethyl)valine