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Showing structure for CHEM022030: 5'-Hydroxylornoxicam
54691489 -OEChem-03252320343D 34 36 0 1 0 0 0 0 0999 V2000 -6.5912 -1.9624 0.5687 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5115 1.7763 0.3331 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7180 -2.1816 -0.1477 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3580 2.6949 -0.4012 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 1.9332 1.7499 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8057 -2.2014 -0.6057 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3052 0.0415 -2.0917 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1952 -0.5094 0.4970 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0421 1.5383 -0.5114 N 0 0 2 0 0 0 0 0 0 0 0 0 1.7245 -0.0057 0.2252 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7117 -0.1917 1.5198 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3488 0.2939 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4866 0.1985 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6502 -0.8278 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 -0.9038 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7169 0.0877 0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1758 2.7332 -0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9469 0.0695 -0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0550 -1.2343 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 -0.1343 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8334 -0.1943 -0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2167 -0.3215 -0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8483 -0.3837 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0577 -0.3153 1.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4145 0.8537 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7728 3.6502 -0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3571 2.6990 -1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5436 2.7865 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2618 0.0345 1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1408 -2.1817 -0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4133 -0.1523 -1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7927 -0.3714 -1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4969 -0.3594 2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5695 -0.5407 -0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 14 1 0 0 0 0 3 19 1 0 0 0 0 6 15 1 0 0 0 0 6 30 1 0 0 0 0 7 18 2 0 0 0 0 8 23 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 10 29 1 0 0 0 0 11 20 2 0 0 0 0 11 24 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 16 19 2 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 31 1 0 0 0 0 22 23 1 0 0 0 0 22 32 1 0 0 0 0 23 24 2 0 0 0 0 24 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 54691489 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 7 5 3 6 2 9 8 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.12 10 -0.55 11 -0.62 12 -0.06 13 0.21 14 -0.01 15 0.12 16 -0.15 17 0.36 18 0.62 19 0.16 2 1.5 20 0.43 21 -0.15 22 -0.15 23 0.08 24 0.16 25 0.15 29 0.37 3 -0.08 30 0.45 31 0.15 32 0.15 33 0.15 34 0.45 4 -0.65 5 -0.65 6 -0.53 7 -0.57 8 -0.53 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 5 3 12 14 16 19 rings 6 11 20 21 22 23 24 rings 6 2 9 12 13 14 15 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> 034286A100000001 > <PUBCHEM_MMFF94_ENERGY> 67.9482 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.732 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17917985110330294018 10319926 262 18199181790160975778 11315181 36 18187083953329131812 12107183 9 17612864903571572498 12166972 35 17749391524454036669 12236239 1 17821732736467458094 12403259 415 17489310763249887620 12596602 18 18259983799338996464 12633257 1 17775005742617849675 13073987 5 17917151590169314482 13140716 1 18197508531131969755 13257819 101 13182199327631335659 13288520 33 18260547844672686151 13533116 47 17895761823494675124 13540713 4 17984998002974971663 13583140 156 18058717027537915396 13862211 1 18338236072243177271 14178342 30 18199484181459573865 14341114 176 18201718487807912496 14849402 71 18188767388497158624 15099037 37 18341896277468536997 15183329 4 12757419557815301181 15188451 53 18334008406361707162 17349148 13 17967821556310161399 17844677 252 18342460352909150744 1813 80 17385730158243881918 19377110 9 17895182313033473584 19489759 90 18412543197628936419 19784866 240 17240203248455750215 200 152 16660641847623609236 20028762 73 18200595929433995647 20645477 70 15213289812601804442 21033648 144 14404599040474133912 21033648 29 16988550274143372746 21267235 1 18335145310001142366 21424621 283 17910676454678108241 21792934 111 18343022229537304273 21792961 116 17561086866170368414 22182313 1 18059024873777380495 22224240 67 16773798117119800431 2297311 6 18271536346152028348 23175994 123 14129066901940574998 23366157 5 17827082019524939637 23402539 116 18343578564539625607 23557571 272 18201168675721560757 23559900 14 11025804214791699886 23845131 108 17338459786881542665 25147074 1 18115605827710380349 2838139 119 14189576321194290891 335352 9 18408885153584094517 34797466 226 17988094387023092340 351380 3 17894909650427814282 4340502 62 14548752732968864719 469060 322 18340786870299441081 5104073 3 18201154335506585850 57724786 102 15840975793762417434 > <PUBCHEM_SHAPE_MULTIPOLES> 459.19 14.72 2.29 1.26 12.38 1.27 0.08 -7.64 4.43 -3.64 -0.1 1.04 0.13 -0.3 > <PUBCHEM_SHAPE_SELFOVERLAP> 967.348 > <PUBCHEM_SHAPE_VOLUME> 260.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022030: 5'-Hydroxylornoxicam
