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Showing structure for CHEM042948: isobutyrophenetidide
569 -OEChem-10101914503D 25 26 0 0 0 0 0 0 0999 V2000 0.8408 -1.9961 0.1172 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1450 0.4281 2.1789 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5626 -1.5504 0.1536 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4471 0.3509 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9877 0.1490 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3201 -0.7255 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7363 0.1939 0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9521 1.6436 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6195 -0.0925 -1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6980 -0.5089 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 1.8601 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 0.7838 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1167 -0.0026 0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9999 -0.2891 -1.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7483 -0.2442 -0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2867 2.4948 -0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 -0.1315 -2.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7231 2.8665 -0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 0.9595 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7130 0.0295 1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4918 -0.4773 -2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8230 -0.3973 -0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1285 -2.0126 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8251 0.4217 2.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0431 -2.3691 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 23 1 0 0 0 0 2 7 1 0 0 0 0 2 24 1 0 0 0 0 3 10 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 13 2 0 0 0 0 8 11 2 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 569 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.53 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.45 24 0.45 25 0.45 3 -0.53 6 0.08 7 0.08 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 donor 1 2 donor 1 3 donor 6 4 6 8 10 11 12 rings 6 5 7 9 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 59 > <PUBCHEM_CONFORMER_ID> 0000023900000001 > <PUBCHEM_MMFF94_ENERGY> 47.2389 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.378 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18408323289381757420 11471102 20 18335134293362432220 11471102 22 18259991487135394072 11578080 2 17557384822387255825 12236239 1 17917996096007362789 124424 183 17313375725941054544 13296908 3 17676206879067666035 13538477 17 17632576084698362861 13581323 91 16630526223885539205 14251717 144 18409725179397063830 15219456 202 17821445785286249013 15375462 189 17774722064803074171 15775835 57 18059582424440315505 16945 1 18408318891171703020 1813 80 18127990611296097038 18175812 5 17530966916382308047 18186145 218 18341614853651489428 19049666 15 17386275489745413253 19422 9 18060701710324142071 200 152 18342730819641692261 20201158 50 17894348856447410915 20279233 1 17458341965728139128 204376 136 18119810472318859652 20645477 70 18335691728641415503 20715346 28 17531249508018938404 21639500 275 18337948021027821836 22112679 90 17561088003118448561 228727 97 17631741593790489009 23236772 104 17917997204235382803 232386 152 16988551433721251623 23402539 116 15339111308750133805 23557571 272 16009610099057802621 23559900 14 16298381336810634186 23728640 28 15453388688900986499 2748010 2 18117852207496454798 474 4 17770770510139134816 57812782 119 17603861225889294221 63268167 104 18412543245074101588 69090 78 17822288046059415467 77492 1 17917714621088661381 > <PUBCHEM_SHAPE_MULTIPOLES> 291.09 5.95 1.48 1.29 0.52 0.09 0.3 0.54 -0.46 -1.63 -0.06 1.25 -0.09 -0.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 639.893 > <PUBCHEM_SHAPE_VOLUME> 157 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042948: isobutyrophenetidide
