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Showing structure for FDB011862 (3-Butyl-1(3H)-isobenzofuranone)
61361 -OEChem-09042104153D 28 29 0 1 0 0 0 0 0999 V2000 -0.3884 1.3796 -0.4637 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2381 2.8718 0.2307 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5060 -0.0510 -0.6886 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6158 -0.6002 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 -0.5398 -0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9877 -0.0890 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6399 0.5244 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1049 -0.6713 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8586 1.7484 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3579 -1.8248 -0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9601 0.3733 0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4726 -0.1910 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6902 -2.0115 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4861 -0.9189 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7066 -0.2090 -1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4504 -0.3089 1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6135 -1.6968 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0161 1.0057 -0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1592 -0.3612 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9534 -0.3832 1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0773 -1.7663 0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7484 -2.6709 -0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 1.2194 0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6685 -0.4933 -0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5454 0.8997 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2563 -0.6185 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1161 -3.0113 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5194 -1.0837 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 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 15 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 10 2 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 11 14 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 61361 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 9 4 7 10 3 8 11 1 6 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.43 10 -0.15 11 -0.15 13 -0.15 14 -0.15 2 -0.57 22 0.15 23 0.15 27 0.15 28 0.15 3 0.42 5 -0.14 7 0.09 9 0.63 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 12 hydrophobe 1 2 acceptor 5 1 3 5 7 9 rings 6 5 7 10 11 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 0000EFB100000002 > <PUBCHEM_MMFF94_ENERGY> 25.4985 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.387 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18413951684956621934 11471102 20 18410290328632054087 12032990 46 18338235951451063678 12251169 10 18343020012574653759 12346645 6 18341333382869428156 13140716 1 18122898991526766544 13922767 16 18410293618877663619 14115302 16 17095816468028142219 14251717 144 18411136944022289927 14252887 29 18272092651881265518 15442244 35 18340773628878272153 15501101 241 18333449871734750325 16945 1 18339629135936484500 20559304 39 18341900705210586321 20645477 70 18408320017007379799 20871998 22 18270404862883049334 21501925 9 18411135818719408603 2748010 2 18196918990698305084 4047638 21 11024105451603461087 42 15 18335143081535530043 4990 188 11746938663832609499 54173680 148 17690560780373094566 7364860 26 18340207500174362916 > <PUBCHEM_SHAPE_MULTIPOLES> 276.37 7.6 2.09 0.73 11.98 1.03 0 -2.54 -1.55 -1.89 -0.02 0.06 -0.04 0.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 583.781 > <PUBCHEM_SHAPE_VOLUME> 157.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB011862 (3-Butyl-1(3H)-isobenzofuranone)