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Showing structure for FDB003255 (2-Ethyl-1-hexanol)
7720 -OEChem-09042103323D 27 26 0 1 0 0 0 0 0999 V2000 -3.3283 -0.9048 0.3149 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9697 -0.3273 0.3174 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3509 -0.6001 -0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5966 -0.1350 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2198 1.1641 0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1359 -0.9646 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8996 -0.3948 -0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3316 2.0746 -0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1382 0.0880 0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9087 -0.8360 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4421 -1.6793 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3260 -0.1268 -1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6369 -0.6387 1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5341 0.9404 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4293 1.5433 1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1462 1.2542 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9325 -2.0202 -0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3150 -0.4678 -1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9985 -1.4695 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8555 0.1017 -1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4138 2.0669 -1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5039 3.1060 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1683 1.7909 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0377 -0.1241 -0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0919 1.1674 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2350 -0.4138 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1643 -1.3796 1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7720 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 92 18 62 27 91 2 26 55 72 90 81 30 5 52 50 17 39 78 61 20 86 29 75 69 87 15 80 93 41 64 83 59 82 42 7 43 77 89 31 65 32 88 74 9 63 8 79 21 54 11 40 6 58 16 76 34 25 13 48 12 33 44 24 46 73 4 84 10 37 23 51 45 85 56 71 3 49 36 47 70 28 53 35 19 60 22 14 57 67 68 38 66 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.68 27 0.4 6 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 1 donor 1 8 hydrophobe 1 9 hydrophobe 5 2 3 4 5 7 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <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> 00001E2800000001 > <PUBCHEM_MMFF94_ENERGY> 5.0191 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.374 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 14706921860979491022 12932764 1 18265626394302406234 14325111 11 18342176622968938922 14390081 3 18341611461017663448 15310529 11 18272930492821464814 23380061 127 18334850607004993594 23402539 116 18410283739867736382 3248919 1 17095536062925250786 5084963 1 18343586243824833154 6333449 129 18341609270262732061 > <PUBCHEM_SHAPE_MULTIPOLES> 179.35 5.75 1.5 0.8 5.18 0.85 -0.02 -0.92 0.36 -1.36 -0.22 -0.06 0.08 0.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 315.229 > <PUBCHEM_SHAPE_VOLUME> 118.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB003255 (2-Ethyl-1-hexanol)