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Showing structure for FDB017569 (2-Hexenyl formate)
5352972 -OEChem-09042109053D 21 20 0 0 0 0 0 0 0999 V2000 2.1251 -0.5895 0.4537 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 0.0687 -0.5515 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 0.6199 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1744 -0.5958 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9938 0.6274 -0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6251 -0.5933 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0661 0.5820 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4826 0.6004 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4333 -0.7197 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9027 1.5407 -0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4642 0.6292 1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6920 -1.5192 -0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1448 -0.6054 -1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8363 0.6847 -1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1478 -1.4705 -0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6930 -0.6199 1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1466 0.3011 -0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0908 0.5326 1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 0.6676 -1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9901 1.4704 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8102 -1.6754 0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 7 2 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 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 9 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5352972 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 41 57 40 33 12 45 34 61 30 16 53 8 37 35 48 55 59 4 13 11 56 20 47 49 24 22 52 39 23 43 27 62 42 44 17 60 14 38 19 58 25 10 3 54 6 7 21 50 51 31 2 5 28 36 29 46 26 15 32 9 18 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.43 14 0.15 18 0.15 2 -0.57 21 0.06 3 0.14 5 -0.29 7 -0.29 8 0.42 9 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 2 acceptor 1 6 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0051AE0C00000001 > <PUBCHEM_MMFF94_ENERGY> 2.4996 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 11241969278447987965 114248 4 16370446674310560851 12932764 1 16128077958871729548 14252887 29 17346324790711393382 14390081 3 10665227034114591693 177051 138 18131631196804918767 18342897 14 10807929371429593074 20645477 70 15574986222420581826 21119208 17 16660362584528773247 21293036 1 16153426155730776337 22485316 2 18411694383426811631 42 15 14979962462307365109 > <PUBCHEM_SHAPE_MULTIPOLES> 173.48 8.57 0.95 0.7 0.67 0 0 2.84 -0.6 0.12 0.02 -0.04 -0.01 -0.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 313.89 > <PUBCHEM_SHAPE_VOLUME> 110.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB017569 (2-Hexenyl formate)