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Showing structure for T3D4829: 1-Octen-3-Ol
2724898 -OEChem-03112019453D 25 24 0 1 0 0 0 0 0999 V2000 1.7646 -1.6777 0.1495 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8213 -0.3232 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0869 0.3754 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4366 0.3119 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3426 -0.2299 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7469 -0.2909 -0.1903 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6042 0.4390 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 0.4019 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9339 0.9935 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 -1.3877 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7770 -0.2572 -1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0386 1.4448 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1424 0.2906 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3961 0.1916 1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.3902 0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3025 -0.1233 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3886 -1.3029 -0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7410 -0.2326 -1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6910 0.3205 1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6047 1.5091 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4896 -0.0085 -0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0841 0.4058 1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5924 -2.0549 -0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7814 1.4604 0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8890 1.0207 -1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 2 0 0 0 0 8 22 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2724898 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 44 4 33 48 35 5 43 28 29 47 34 11 40 30 19 41 49 3 18 10 2 36 15 27 6 46 45 39 32 37 9 7 17 42 22 38 20 25 26 31 12 21 8 24 16 14 13 23 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.68 22 0.15 23 0.4 24 0.15 25 0.15 6 0.42 8 -0.29 9 -0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 1 donor 1 7 hydrophobe 1 9 hydrophobe 4 2 3 4 5 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <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> 0029942200000001 > <PUBCHEM_MMFF94_ENERGY> 2.5742 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.372 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 18113899368510023829 12932764 1 17489290976335580825 13690532 89 9151180847928008900 14123238 8 17749391490215642953 14325111 11 18412261710157635887 170605 34 18261110772845296490 17834076 25 18410013243117324509 190213 19 16415761946252890873 20279233 1 17385730183818240171 20645477 70 18340765923591243023 20719005 15 18410855473018344933 21119208 17 17060342937213119084 21293036 1 17346600793809993960 22485316 2 18334573534475373283 23402539 116 12324235101282451627 23402655 69 18272649022187194237 3248919 1 17167875131591580269 42 15 12251897096781496237 449060 50 18260833713100156389 449060 62 18411702084303218844 > <PUBCHEM_SHAPE_MULTIPOLES> 179.35 8.31 1.04 0.69 4.15 0.3 -0.01 -2.26 -0.43 -0.68 0.02 -0.03 -0.03 -0.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 318.57 > <PUBCHEM_SHAPE_VOLUME> 117.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4829: 1-Octen-3-Ol