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Showing structure for FDB016145 (2-Ethyl-2-heptenal)
21947120 -OEChem-09042108103D 26 25 0 0 0 0 0 0 0999 V2000 -1.8552 -2.1314 -0.1213 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0506 0.3658 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9955 0.7644 -0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3849 0.0317 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3232 1.0593 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3103 0.1821 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6201 0.4740 0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4249 -0.4030 0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6971 0.8787 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0499 -1.2215 -0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1936 1.1824 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7063 -0.5052 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 0.0340 -1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3231 1.6866 -1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7573 0.9063 -0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2443 -0.7724 -1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4680 2.0916 0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9555 -0.3888 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4817 1.2903 1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6118 0.3897 1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0964 -1.2976 1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3711 -0.6353 0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8937 0.0765 -0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6325 1.0981 0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4060 1.7745 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0799 -1.4554 -0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21947120 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 61 71 77 22 55 74 70 2 76 30 38 20 54 58 9 53 1 68 23 73 69 31 45 43 8 63 67 59 4 24 36 6 18 52 65 19 72 40 34 33 13 21 75 41 78 35 26 64 46 48 10 32 27 28 37 11 57 62 5 39 7 66 16 25 17 29 47 50 60 44 51 49 42 56 12 14 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.57 10 0.5 17 0.15 26 0.06 3 0.14 5 -0.29 6 -0.12 7 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 8 hydrophobe 1 9 hydrophobe 4 2 3 4 5 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 014EE2F000000003 > <PUBCHEM_MMFF94_ENERGY> 4.3023 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.298 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 17060619979699216648 124424 183 17632577145623986704 12932764 1 17821717356385016028 13380535 76 18272653419943678615 13690532 89 18408603669336992837 14577589 140 18187366523548688229 14993402 34 18335696135662716389 18511873 20 18333734615049866489 20201158 50 17846783987993729318 20279233 1 17418380194695600670 20528008 55 18202841054593377264 20645464 45 17988932162409783125 22169311 14 18060132150800966208 22485316 2 18333728022897306072 22926399 37 11959722772447248106 22959321 54 10591463032728139274 23380061 50 17917986204987746232 23402539 116 18130498670238740549 23552423 10 17973168610162824509 25610 137 10231752292925584821 3248919 1 17632311089453462868 366044 4 18411981330561025123 75552 356 18342740749358251534 9939556 21 18188778369414322556 > <PUBCHEM_SHAPE_MULTIPOLES> 199.93 7 1.4 0.82 5.02 0.8 -0.03 -0.17 -1.11 -1 0.15 0.1 -0.06 -0.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 365.777 > <PUBCHEM_SHAPE_VOLUME> 127.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB016145 (2-Ethyl-2-heptenal)