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Showing structure for FDB008006 (trans-Isoasarone)
636822 -OEChem-09042103433D 31 31 0 0 0 0 0 0 0999 V2000 -1.2981 -2.3856 0.3322 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1218 1.8956 -0.2951 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0979 -0.7055 -0.3520 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9573 -0.0103 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4669 -1.3158 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2787 0.8366 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 -0.4689 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0844 1.0659 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8962 -1.5451 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3762 0.2558 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0515 1.3271 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8725 -2.9346 -0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5409 3.1976 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5083 1.5639 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9106 -0.7767 0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4918 2.0684 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 -2.5625 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9241 -0.4823 0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5543 2.0789 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5360 -3.7540 -0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0904 -3.3336 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4603 -2.1826 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1016 3.4140 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8324 3.3511 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3541 3.9162 -0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6518 2.5161 0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0365 1.6107 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9647 0.7732 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5852 -1.6008 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8750 0.1676 1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9426 -0.9616 0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 3 7 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 636822 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 9 11 7 1 10 8 3 6 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.36 10 -0.18 11 -0.29 12 0.28 13 0.28 14 0.14 15 0.28 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.36 3 -0.36 4 0.03 5 0.08 6 0.08 7 0.08 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 6 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 0009B79600000005 > <PUBCHEM_MMFF94_ENERGY> 69.3217 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.376 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18264773169000005159 10756046 5 18268158723925651860 10967382 1 18265899064052698152 11471102 20 18192993712839168429 12507560 14 18266735779685364930 13140716 1 18409165553901226192 13380535 76 18341612573108575823 13380536 305 18338524040756440397 13380536 55 18122626325275006148 13836976 161 18338797815336733693 13922767 16 18337390444110188225 14251717 144 18266458711804133341 14648413 74 18337116773231199936 14911166 2 18339654330082735214 14993402 34 18339085869575490062 15279308 100 18337965553089482020 15442244 35 18409726304794429338 16945 1 18340780255643421162 18186145 218 18270970050852028685 18511873 20 18408602539502085776 193761 8 18266461103510047432 20233049 118 18042127557238000012 20511035 2 18042988603638488453 20606313 2 18265336101536342741 20645476 183 17460063779689643134 20671657 1 18335709385204834140 20711985 365 18340485693996694935 21501502 16 18265613367286659428 21524375 3 18334016051946592131 22094290 62 18408888433905549105 2334 1 18194405730096721144 23402539 116 18199173006403943566 23402655 69 18123742064138864437 23419403 2 16756270879180060858 23552423 10 18119249708186819598 23558518 356 18117276075898051195 23559900 14 18272094873291506766 2748010 2 18267312108461874316 3060560 45 18268145353950844271 34934 24 18408601440481315226 350125 39 18266185117591250961 4072396 5 17972304127946261097 57177213 63 17685783818946502412 58051976 378 18270678663449092525 589210 1 18194120939263002109 69090 78 18411696574044807387 7164475 11 18197489843191467799 74978 22 18410576222913905900 7832392 63 18410572907457564242 81228 2 17974845378891780683 > <PUBCHEM_SHAPE_MULTIPOLES> 291.09 5.86 3.2 0.74 2.03 0.03 0 1.79 -0.75 0.46 0.66 -0.07 -0.15 -0.6 > <PUBCHEM_SHAPE_SELFOVERLAP> 593.869 > <PUBCHEM_SHAPE_VOLUME> 170.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008006 (trans-Isoasarone)