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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for CHEM019761: FR167356
10068207 -OEChem-10091914263D 42 44 0 0 0 0 0 0 0999 V2000 3.3284 0.0006 2.7338 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5468 0.3544 -2.7115 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3514 -1.2475 -0.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5141 0.8723 0.1062 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5169 2.2032 0.1074 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1240 0.3302 -0.0338 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9432 -0.4641 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4682 -0.4861 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5977 0.6350 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6633 -1.6007 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3084 0.1137 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5386 -1.2203 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5937 -1.0454 -1.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1509 0.8898 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7567 2.0308 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9419 -3.0437 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3324 2.2750 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6108 2.8377 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3680 0.9877 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5427 0.0993 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0413 -0.3941 1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1394 -0.2362 -1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1535 -1.2359 1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2518 -1.0779 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7587 -1.5779 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1194 -0.8311 2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3470 -2.2955 1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6237 -1.0722 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6787 -0.8873 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4072 -2.1159 -1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2051 -0.5353 -2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7280 2.5111 0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3913 -3.3892 0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6071 -3.2970 -0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0183 -3.6148 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4844 2.9847 0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4050 1.3156 -0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7209 3.9185 0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1459 -0.6864 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5615 -1.6341 2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7352 -1.3547 -2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6246 -2.2334 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 7 1 0 0 0 0 4 37 1 0 0 0 0 5 19 2 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10068207 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 2 5 3 6 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.18 10 -0.04 11 0.14 14 0.12 15 -0.15 16 0.18 17 -0.15 18 -0.15 19 0.54 2 -0.18 20 0.09 21 0.18 22 0.18 23 -0.15 24 -0.15 25 -0.15 3 -0.28 32 0.15 36 0.15 37 0.4 38 0.15 39 0.37 4 -0.68 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.55 7 0.46 8 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 donor 3 7 12 13 hydrophobe 5 3 8 9 10 11 rings 6 20 21 22 23 24 25 rings 6 9 11 14 15 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0099A0EF00000001 > <PUBCHEM_MMFF94_ENERGY> 68.3764 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.773 > <PUBCHEM_SHAPE_FINGERPRINT> 11545043 162 18059850606936207744 12166972 35 17603592949573990157 12236239 1 17821732719324544492 12403259 118 13326861036994097275 12553582 1 18408879668093472011 12730499 353 14057008204602538256 12760667 363 18413670205906392655 12788726 201 18334301941590884520 13402501 40 18060142003171522486 13782708 43 17704069564836572878 13862211 1 18412259562969575511 14294032 229 17972882450005574765 15042514 8 18410014308506896233 15183329 4 17095516267352256287 16752209 62 18335135362840969848 17349148 13 18343023306877808605 17857418 61 18411135827177584878 1813 80 17676762162499722301 18222031 100 18343016722429290493 19141452 34 17846217795493272951 20403669 9 18343868813928650606 21033648 29 17059475345630170360 21267235 1 18408892836573841411 23402539 116 18272363170944608357 23522609 53 18120128089092386637 23557571 272 18131076991399929892 23559900 14 18341328989324047808 3004659 81 18113337514010678966 312423 11 18187657902831246964 312425 54 16773804688377629911 335352 9 18411138026891924213 3383291 50 18338793516143977707 338550 245 18260831441147404866 3411729 13 18198334247327648272 351380 3 18113053831151889450 465052 167 18411426128422988622 5104073 3 18271529805381197297 559249 180 18188766128667585130 59682541 52 15285624495864230227 59755656 215 18339922615167887767 602551 16 18341330003400059778 6823239 73 18272651264487027688 86090 222 16915969342630679198 8863177 126 17825120439526086747 960060 61 17240201045290209414 > <PUBCHEM_SHAPE_MULTIPOLES> 495.64 14.15 2.48 1.65 0.47 0.48 0 -7.29 0.43 1.84 -0.04 -2.64 -0.18 -0.33 > <PUBCHEM_SHAPE_SELFOVERLAP> 1065.382 > <PUBCHEM_SHAPE_VOLUME> 276.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM019761: FR167356
