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Showing structure for T3D4850: Propyl gallate
4947 -OEChem-09042105423D 27 27 0 0 0 0 0 0 0999 V2000 -2.1076 -0.0513 0.0042 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9519 -2.7078 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5755 1.7977 -0.0056 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0728 -0.9266 -0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5147 2.1730 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3307 -0.9616 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4933 0.3082 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1656 0.4814 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2312 1.3814 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4121 -0.8915 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2026 0.9748 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7244 -1.3644 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5434 0.9085 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8180 -0.6573 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 -0.4644 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0668 -1.5771 -0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0830 -1.5640 0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7091 0.9027 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7113 0.9067 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0464 2.4531 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3909 -1.6240 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0921 -0.0893 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3954 -1.5871 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1091 -0.0747 0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9137 -2.8550 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 2.7015 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -0.1620 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 25 1 0 0 0 0 3 13 1 0 0 0 0 3 26 1 0 0 0 0 4 15 1 0 0 0 0 4 27 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 10 12 2 0 0 0 0 10 21 1 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4947 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 12 21 18 5 13 20 19 11 6 7 9 2 8 3 17 4 10 16 22 15 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.43 10 -0.15 11 0.63 12 0.08 13 0.08 15 0.08 2 -0.53 20 0.15 21 0.15 25 0.45 26 0.45 27 0.45 3 -0.53 4 -0.53 5 -0.57 7 0.28 8 0.09 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 14 hydrophobe 1 2 donor 1 3 donor 1 4 donor 1 5 acceptor 6 8 9 10 12 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 14 > <PUBCHEM_CONFORMER_ID> 0000135300000001 > <PUBCHEM_MMFF94_ENERGY> 31.5174 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.455 > <PUBCHEM_SHAPE_FINGERPRINT> 11471102 20 18410009970241397245 11806522 49 18336265660899837886 12032990 46 18412266099244934356 13862211 1 18336828577216688098 14178342 30 18052527781990356690 14251717 144 18411136948211567299 14252887 29 17775574112857025558 15196674 1 18410573976841396705 15375358 24 18114463452693533723 15375462 189 18059849580438861103 15477762 27 18410013200083307518 16945 1 18338797802246025120 17834072 33 18272650186487042487 200 152 18343580733561231321 20279233 1 17895198826633950899 20281475 54 18341051813899322161 20645477 70 18411698773157993823 21267235 1 18411990143333159383 21501502 16 18266183841917626121 21501925 9 18337382756266018826 221490 88 18337395941552165538 22485316 2 18412261762055894175 22959321 4 18409729534456790155 23402539 116 18114456782261130725 23402655 69 18412260645169270525 23557571 272 17313097523935178341 23559900 14 18194673778879271875 25610 137 18411138047865730325 2748010 2 17691398621434704174 2871803 45 18334574629364986135 33824 294 18408603677663540755 42630746 31 18341893026146424300 5104073 3 18411136909667742793 581208 293 18410572907114737888 602551 16 15194712562822825119 8809292 202 18187370955923737835 9709674 26 18336834100011718443 > <PUBCHEM_SHAPE_MULTIPOLES> 279.35 8.95 2.04 0.58 11.84 0.3 0 2.13 -0.03 -1.43 0 0.04 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 579.019 > <PUBCHEM_SHAPE_VOLUME> 160.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4850: Propyl gallate