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Showing structure for CHEM022052: 5'-Hydroxypiroxicam
54676301 -OEChem-03252320423D 37 39 0 1 0 0 0 0 0999 V2000 -2.0146 1.7210 -0.2767 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4154 2.9256 0.4238 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6113 1.7623 -1.6694 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4513 -2.5398 -0.6212 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1196 -2.0410 0.4496 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1956 0.0554 -0.1705 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8232 0.8867 0.6553 N 0 0 2 0 0 0 0 0 0 0 0 0 1.6989 0.1934 -0.0176 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7775 1.3123 -0.3117 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3396 0.5710 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0124 -0.7894 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5670 -0.4533 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5996 -1.2378 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6545 1.0312 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9167 1.0236 2.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0734 -1.7030 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8386 -0.8671 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6886 0.1041 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3999 -1.2593 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1141 0.1617 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7334 -1.0574 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1228 -1.0983 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8403 0.0646 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1269 1.2334 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8872 2.0908 -0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8445 0.5838 2.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0698 0.5250 2.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8709 2.0802 2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8901 -2.7743 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7204 0.4415 -0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2087 -1.9818 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 1.1131 -0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5049 -2.7595 -0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2445 -1.9957 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6364 -2.0403 0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6349 2.1707 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5087 -0.8495 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 4 13 1 0 0 0 0 4 33 1 0 0 0 0 5 17 2 0 0 0 0 6 23 1 0 0 0 0 6 37 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 8 32 1 0 0 0 0 9 20 2 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 19 1 0 0 0 0 16 29 1 0 0 0 0 18 19 2 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 23 24 2 0 0 0 0 24 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 54676301 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 5 2 3 7 11 12 9 10 6 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 1.45 10 -0.01 11 0.03 12 0.21 13 0.05 14 -0.15 15 0.36 16 -0.15 17 0.62 18 -0.15 19 -0.15 2 -0.65 20 0.43 21 -0.15 22 -0.15 23 0.08 24 0.16 25 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.37 33 0.45 34 0.15 35 0.15 36 0.15 37 0.45 4 -0.53 5 -0.57 6 -0.53 7 -0.68 8 -0.55 9 -0.62 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 1 8 donor 6 1 7 10 11 12 13 rings 6 10 11 14 16 18 19 rings 6 9 20 21 22 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 21 > <PUBCHEM_CONFORMER_ID> 03424B4D00000001 > <PUBCHEM_MMFF94_ENERGY> 76.5503 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.707 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17095245809104166912 10411042 1 18123188176735515343 10595046 47 18408323289640246120 10730089 173 18411700989012711886 11315181 36 18273220811462710384 11524674 6 16630526249729723119 11578080 2 16589972838288158127 12011746 2 18342729733505544327 12107183 9 17687177587494773914 12166972 35 17967817171618388804 12236239 1 18259983764752605850 12390115 104 18058179332013774481 12403259 415 18342164571159156144 12788726 201 17560804269062598971 13288520 33 18412826902215861085 13533116 47 17846216610399108894 14251764 18 18040994047587650786 15183329 4 18339931424921122262 15196674 1 18409166618894762301 17349148 13 16732709332770688502 18681886 176 18342171207220809890 19489759 90 14273453669689087077 200 152 18202001027519715922 21236236 1 18342459210395108841 21267235 1 18337113470971256251 221357 26 18342738520629115896 2297311 6 18343306967597090917 23352939 185 18343586265305561921 23402539 116 18412539937944119719 23536379 177 18333448737958420482 23557571 272 18202007611942113404 23559900 14 18201150057513274720 3004659 81 18409448094657475968 335352 9 18412258455331918781 34797466 226 17632584885814657908 350125 39 18410573981225885432 3545911 37 18413671310182408166 4073 2 17822859800959784882 4214541 1 18409729552122040564 4325135 7 18412263934586679095 474 4 17603873320923349204 497634 4 18340491075432513404 5104073 3 18408602552265695090 542803 24 17313105267745368702 59755656 215 18342463621374209294 59755656 520 17168140174097945738 > <PUBCHEM_SHAPE_MULTIPOLES> 453.47 14.12 2.19 0.95 15.86 0.25 0.29 -0.55 -1.51 -1.56 -0.11 -0.33 0.38 -0.33 > <PUBCHEM_SHAPE_SELFOVERLAP> 978.761 > <PUBCHEM_SHAPE_VOLUME> 249.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022052: 5'-Hydroxypiroxicam
