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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB012545 ((±)-3-Methylpentanoic acid)
7755 -OEChem-09042105393D 20 19 0 1 0 0 0 0 0999 V2000 2.6179 0.0443 -0.8421 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6708 -0.9378 0.9720 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8314 0.4683 0.3308 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2323 -0.7621 -0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5689 0.9691 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8416 1.6098 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6049 -1.3187 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6526 -0.0730 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8072 0.1746 1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2168 -0.5077 -1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5031 -1.5675 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8538 1.8411 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5517 1.2774 -1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8183 1.3392 0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9754 1.8795 -0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5036 2.5029 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7780 -2.2557 -0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6820 -1.5266 0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4053 -0.6282 -0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -0.6363 -0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 20 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7755 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 19 11 8 13 14 4 6 9 20 15 12 17 7 2 5 16 10 18 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.65 2 -0.57 20 0.5 5 0.06 8 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 1 6 hydrophobe 1 7 hydrophobe 3 1 2 8 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 00001E4B00000003 > <PUBCHEM_MMFF94_ENERGY> 5.8741 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.431 > <PUBCHEM_SHAPE_FINGERPRINT> 12897270 3 17968375765973356894 12932741 1 17489580139230028344 18185500 45 18334006173036566698 21040471 1 18054788377765467673 23552333 60 18268992170824390569 23552423 10 18262236749993043581 24536 1 17275099509716701376 29004967 10 18120085345592596251 > <PUBCHEM_SHAPE_MULTIPOLES> 152.9 3.57 1.49 0.81 0.48 0.3 0.03 -0.96 -0.35 -1.04 0.07 0.28 -0.1 -0.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 277.353 > <PUBCHEM_SHAPE_VOLUME> 98.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012545 ((±)-3-Methylpentanoic acid)