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Showing structure for FDB008768 (3-Butylidene-1(3H)-isobenzofuranone)
5352899 -OEChem-09042104153D 26 27 0 0 0 0 0 0 0999 V2000 0.5314 -2.0400 0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8392 -2.2132 -0.0149 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4193 0.2858 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6268 0.0800 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3365 -0.9391 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7434 -0.0954 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0764 -0.4043 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6658 -1.0731 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0729 1.6258 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8184 -1.5517 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7831 0.8173 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0520 0.7622 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1016 2.5738 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4482 2.1718 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4925 0.6719 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4621 0.7078 -0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2893 -1.0352 0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2417 -1.0215 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0788 -2.0795 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9444 1.9891 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8201 0.5021 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9386 1.3829 0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0822 0.3940 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8920 1.3939 -0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8590 3.6331 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2330 2.9230 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 2 0 0 0 0 4 7 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 8 2 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5352899 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.23 10 0.63 11 -0.15 13 -0.15 14 -0.15 19 0.15 2 -0.57 20 0.15 21 0.15 25 0.15 26 0.15 3 0.03 4 0.14 5 0.05 6 0.09 8 -0.29 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 12 hydrophobe 1 2 acceptor 5 1 3 5 6 10 rings 6 3 6 9 11 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 0051ADC300000001 > <PUBCHEM_MMFF94_ENERGY> 34.281 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.385 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 228 18411986879432204121 10608611 8 18335137626895233645 10967382 1 18410575106153778632 10980938 120 18410572924537258573 11471102 20 18410289199166431541 116883 192 18055076454196440349 12346645 6 18413670222780215855 12654215 9 18409731780793498156 13140716 1 18121771987887467792 13380535 76 18264485276851751747 14251717 144 18411695500318755767 14648413 74 18335706108360512995 14897335 6 18341046432236780327 15442244 35 18268995289218749049 15501101 241 18259985968096975389 16945 1 18338800125570150656 18186145 218 18343592849732467117 193761 8 18194402187134168072 20606313 2 18410572877276742103 20645477 70 18412543189661747519 20871998 22 18126567821358420342 21524375 3 18047745181081793583 21639500 275 18339626949861499501 221490 88 18336553806319910243 23402655 69 18343017809588759981 25 1 18336545035495083628 2748010 2 18194671584572931420 3060560 45 18060145327296770918 3071541 12 18339364162029069532 3071541 37 18335145323118062092 5104073 3 18409169913952441179 528886 8 18267300018229338328 53812653 166 18340767168894037584 54173680 148 17329427242681557706 602551 16 16081953541082229537 63268167 104 18412268354261033505 7364860 26 18413389843051788086 7832392 63 18342172327695584079 81228 2 17835815092370291138 84936 182 18059009626411962081 > <PUBCHEM_SHAPE_MULTIPOLES> 276.37 6.52 2.56 0.6 10.16 0.22 0 1.19 0.07 -2.34 0 0.02 0.03 0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 592.31 > <PUBCHEM_SHAPE_VOLUME> 154.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008768 (3-Butylidene-1(3H)-isobenzofuranone)