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Showing structure for FDB012447 (2-Methylpropyl butanoate)
10885 -OEChem-09042105583D 26 25 0 0 0 0 0 0 0999 V2000 0.3450 0.2134 -0.1984 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9298 -1.6105 0.4108 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7656 0.2981 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5370 -0.5593 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 1.5073 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0385 -0.5405 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9793 0.5036 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3287 -0.1694 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.4447 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4799 0.8020 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6689 0.6810 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5023 -1.4211 -0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5825 -0.9233 1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7396 2.1115 0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9282 1.1954 1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9785 2.1533 0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9187 0.0589 -0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9980 -1.3864 -0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1812 -0.9378 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8629 1.3533 0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9251 0.8646 -1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4472 -1.0213 -0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3718 -0.5705 1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4360 0.2989 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4083 1.6462 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4851 1.1952 -1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 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 6 1 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 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10885 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 53 21 61 15 33 31 57 56 49 40 52 3 28 20 59 46 37 24 2 13 17 34 25 41 60 19 26 27 35 50 12 48 29 14 58 32 16 8 6 54 36 51 44 55 4 47 9 23 18 30 45 42 22 11 38 10 7 39 43 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.43 2 -0.57 4 0.28 7 0.06 9 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 10 hydrophobe 1 2 acceptor 3 3 5 6 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00002A8500000001 > <PUBCHEM_MMFF94_ENERGY> 4.904 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 17561365075700634317 12932764 1 14707481559763852214 14252887 29 8934999299780660484 14325111 11 18409448094161649207 14390081 3 18412543240641919304 18186145 218 18411695478654119157 190213 19 16486976197813719285 20201158 50 18273501156557151294 20281407 28 8862944991445259957 20645477 70 17988647354649610950 21119208 17 17131833148907083685 212847 35 18335140873526895900 21293036 1 13110959825245506205 22485316 2 8790886268084257633 22959321 54 18130788983736024080 23402539 116 18201430363900035213 23402655 69 18131068220965987077 366044 4 18334858307681252603 > <PUBCHEM_SHAPE_MULTIPOLES> 194.06 8.12 1.23 0.67 2.72 0.07 -0.01 1.71 0.48 -0.38 -0.21 -0.11 0.03 0.41 > <PUBCHEM_SHAPE_SELFOVERLAP> 352.821 > <PUBCHEM_SHAPE_VOLUME> 125 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012447 (2-Methylpropyl butanoate)