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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB008347 (2,4-Heptadienal)
11788274 -OEChem-10201915423D 18 17 0 0 0 0 0 0 0999 V2000 -3.7874 0.3982 -0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5646 0.3607 0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0526 -0.9127 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8874 1.3939 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7546 -1.1524 -0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 -0.2044 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5867 -0.4545 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5910 0.5712 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8887 0.7788 1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4845 0.1220 1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7848 -1.6686 -0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9907 1.6954 -1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6161 1.0063 -1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3152 2.2902 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4702 -2.1006 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0269 0.7550 0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9376 -1.3836 -0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2067 1.5040 0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 5 2 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11788274 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 2 3 4 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.57 11 0.15 15 0.15 16 0.15 17 0.15 18 0.06 2 0.14 3 -0.29 5 -0.15 6 -0.15 7 -0.14 8 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 1 4 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00B3DFF200000001 > <PUBCHEM_MMFF94_ENERGY> 5.5122 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10149128 111 18410862083110514312 10857977 72 16588032303127810159 12932764 1 17240756268212719970 14325111 11 18412262835291465331 14390081 3 18273212006178353681 15775835 57 18341332292232870324 170605 34 18408604772874673050 177051 138 12107789605403085969 21040471 1 18271239547207018930 21293036 1 15913323623866617699 3248919 1 18059571352304640307 5460574 1 7853562526842961883 > <PUBCHEM_SHAPE_MULTIPOLES> 158.77 5.68 1.24 0.7 3.24 0.06 -0.02 2.23 -0.08 -0.81 0.13 -0.22 0.04 -0.19 > <PUBCHEM_SHAPE_SELFOVERLAP> 291.998 > <PUBCHEM_SHAPE_VOLUME> 100.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008347 (2,4-Heptadienal)