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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB003271 (2-Methylpropanal)
6561 -OEChem-10042217443D 13 12 0 0 0 0 0 0 0999 V2000 -1.8077 -0.0099 0.2711 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5259 -0.0067 -0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5409 0.8778 0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6006 -1.4431 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8597 0.5819 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7337 0.0031 -1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4999 1.9047 -0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5591 0.5036 0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3440 0.9185 1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5976 -1.8636 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1245 -2.0773 -0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3807 -1.5031 1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9868 1.6104 -0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6561 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.57 13 0.06 2 0.06 5 0.45 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 3 2 3 4 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 5 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 2 > <PUBCHEM_CONFORMER_ID> 000019A100000001 > <PUBCHEM_MMFF94_ENERGY> 2.3755 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9653559800949512614 16714656 1 18189907589573465044 20096714 4 18130786793260186360 21015797 1 9006473018831739740 21040471 1 18338519767110915660 24536 1 17458636566346478573 5943 1 9503810449199931382 > <PUBCHEM_SHAPE_MULTIPOLES> 97.03 1.88 1.27 0.68 0.47 0.45 -0.02 -0.42 0.25 -0.42 0.06 -0.03 -0.02 0.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 168.106 > <PUBCHEM_SHAPE_VOLUME> 65.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB003271 (2-Methylpropanal)