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Showing structure for FDB000250 (5-Sinapoylquinic acid)
72193641 -OEChem-10012102013D 50 51 0 1 0 0 0 0 0999 V2000 -1.4559 -0.1287 -0.6716 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2266 1.3635 0.8640 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9989 0.2681 -3.0442 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3498 1.3103 -2.0019 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3707 -2.0146 1.9105 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0669 -0.0705 2.8756 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8550 1.8122 0.4281 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0871 -2.7218 -0.2881 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6012 1.7641 0.4326 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1645 -0.9139 0.0081 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9506 -0.0253 0.7293 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8283 0.2642 -0.6447 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4403 -0.2593 0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6744 -0.5724 -0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5470 -0.3175 -1.8645 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0596 -0.0766 -1.8240 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5284 -0.6691 1.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5820 0.7448 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7772 0.1711 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8263 0.8451 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2243 0.3846 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2680 1.2980 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5041 -0.9648 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8274 -1.4011 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5913 0.8619 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8710 -0.4878 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9631 -3.5884 -0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2288 3.1241 0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9056 1.3587 -0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2020 -1.3269 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9462 0.2298 1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7325 -0.2816 -0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6426 -1.6692 -0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3431 -1.3943 -1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5277 -0.5940 -2.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1888 1.4932 0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4619 -0.1207 -3.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3167 1.4121 -1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7415 -2.4544 2.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8628 -0.7771 -0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6779 1.8072 0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9944 2.3355 0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6760 -1.6565 -0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7474 -0.1449 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3665 -3.6312 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3631 -3.3334 -1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3554 -4.5971 -0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6872 3.5359 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6806 3.2488 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1555 3.6997 0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 11 1 0 0 0 0 2 36 1 0 0 0 0 3 15 1 0 0 0 0 3 37 1 0 0 0 0 4 16 1 0 0 0 0 4 38 1 0 0 0 0 5 17 1 0 0 0 0 5 39 1 0 0 0 0 6 17 2 0 0 0 0 7 18 2 0 0 0 0 8 24 1 0 0 0 0 8 27 1 0 0 0 0 9 25 1 0 0 0 0 9 28 1 0 0 0 0 10 26 1 0 0 0 0 10 44 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 72193641 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 18 7 30 32 27 22 29 20 11 17 24 4 14 31 12 15 21 8 19 9 13 3 26 23 5 16 25 6 10 2 28 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 35 1 -0.43 10 -0.53 11 0.34 12 0.28 15 0.28 16 0.28 17 0.66 18 0.71 19 -0.14 2 -0.68 20 -0.18 21 0.03 22 -0.15 23 -0.15 24 0.08 25 0.08 26 0.08 27 0.28 28 0.28 3 -0.68 36 0.4 37 0.4 38 0.4 39 0.5 4 -0.68 40 0.15 41 0.15 42 0.15 43 0.15 44 0.45 5 -0.65 6 -0.57 7 -0.57 8 -0.36 9 -0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 15 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 5 6 17 anion 6 11 12 13 14 15 16 rings 6 21 22 23 24 25 26 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 3 > <PUBCHEM_CONFORMER_ID> 044D966900000001 > <PUBCHEM_MMFF94_ENERGY> 90.6567 > <PUBCHEM_FEATURE_SELFOVERLAP> 76.209 > <PUBCHEM_SHAPE_FINGERPRINT> 10299344 5 17632859741729508372 10638233 991 17631729495100166800 10835480 77 18335410270865939292 10906281 52 17632306717324156724 10912923 1 17418088836445234343 11135926 11 18342171190062176102 11315181 36 16702013210586838349 12107183 9 17482279214776172120 12166972 35 12035723211536292766 12236239 1 17632577167056709392 12422481 6 17417256399022079079 12616971 3 17989487437467889940 12730499 353 18408605873267255938 12788726 201 16917079832278720114 13533116 47 18201999911529806578 13673619 4 17313114085540275657 13782708 43 17312824904605954016 14251764 18 17418094343152522337 14840074 17 18060696199838806284 15183329 4 17346594188066046453 15250474 111 17774989190172996614 15352257 5 18259991478356043106 15537594 2 17989485225665013374 1577012 14 17203613709281216960 15799311 1 18201442497088097390 16990350 14 14472506922973518707 17093844 174 17603297172857596317 17844677 252 18411698764262318604 19377110 9 17846213341722645018 19427546 62 18266737060550989632 21033650 10 15576404511079745702 21267235 1 18271250431250031598 21315759 148 18113903740628378315 21315763 178 17846773001773406246 21623969 137 18408044013497361282 220451 1 17704354389887481636 22061861 79 18260542290836978110 2303208 19 17894916208800462778 23081809 10 17275101743220956012 23522609 53 17488759985260859192 24771750 20 17317906989749192092 314194 84 18272928328094377666 3178227 256 18412826877190154914 34797466 226 17168154437789226542 3663271 9 17989212559555730123 397830 11 17822856518966362840 4073 2 18337953497274738994 46194498 28 17749109994091287332 5104073 3 18339079277238853168 5758199 1 18059569252872786968 7226269 152 14979964653279016595 > <PUBCHEM_SHAPE_MULTIPOLES> 517.53 21.08 2.44 1.87 6.31 1.06 0.18 -0.47 -4.37 6.01 -0.27 -5.96 0.11 1.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 1092.08 > <PUBCHEM_SHAPE_VOLUME> 288 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000250 (5-Sinapoylquinic acid)