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Showing structure for CHEM018094: 4-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid
109029 -OEChem-10091913113D 26 27 0 0 0 0 0 0 0999 V2000 1.9521 2.3115 -0.4904 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5330 -1.3146 -0.3431 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7720 0.8344 0.3576 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6009 0.0182 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3835 -1.0910 0.2335 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 0.7427 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6174 -0.7082 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3443 1.1822 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2157 -0.0120 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5139 1.1210 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4685 -1.1766 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7872 -1.6084 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5829 -0.0744 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9085 1.0899 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8629 -1.2077 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0366 -0.1070 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2915 1.2569 0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2862 0.8793 -1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0355 2.0345 0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0706 -2.0703 -0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3892 -1.6151 -0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4545 -2.6260 0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3971 -1.2413 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4515 1.9799 0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3476 -2.1341 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5140 -1.3258 -0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 16 1 0 0 0 0 2 26 1 0 0 0 0 3 16 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 12 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 15 2 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 109029 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.57 10 -0.15 11 -0.15 12 0.06 13 0.09 14 -0.15 15 -0.15 16 0.63 19 0.15 2 -0.65 20 0.15 24 0.15 25 0.15 26 0.5 3 -0.57 4 -0.11 5 -0.51 6 0.12 7 0.33 8 0.57 9 0.12 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 3 2 3 16 anion 5 4 5 6 7 8 rings 6 9 10 11 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0001A9E500000001 > <PUBCHEM_MMFF94_ENERGY> 52.2445 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.58 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18201432597657705319 10130415 120 18342455954176616456 11401426 45 18060133224468884849 11471102 20 18334855039168533078 12236239 1 18413671314266287914 12251169 10 18412262826733114350 13167823 11 18410291441081792391 13288520 33 18341614763800106318 13675066 3 18201715163097069203 13690532 89 18410292488900494026 13760787 5 18411418436505462797 14144814 61 18411702075823982664 15196674 1 18412262852349865817 15375358 24 12103843470834223940 15442244 35 18410857616650364696 15536298 74 18341894121342089760 17802600 8 18410289198855480892 17862501 102 18341328920419643043 1813 80 17750242400937146334 18186145 218 17603578655943836443 18522853 276 18342737403752898888 19026448 4 17313104189655738809 19422 9 18411983602451103051 200 152 18342736321199490139 20281475 54 18342172327906749423 20559304 39 18412546518139841960 20645477 70 18408040710751835206 21267235 1 18411145705945406362 21501925 9 18411976953910248800 221490 88 18189343535665827098 2255824 54 18187649137155910534 23402539 116 18059566971569646613 23402655 69 18411138038917028341 23463225 33 18412265038329951028 23557571 272 16056332643237169664 23559900 14 18343298189253637208 335352 9 18339080393782383829 42 15 18411418393091793426 4214541 1 18410292493496148129 474 4 17824826882669299692 5104073 3 18412546530560423723 5374978 207 18201715159076252944 537710 114 18272092733627815721 633830 44 17458061582074106725 69090 78 18341890809600661615 7364860 26 18342456002107370624 77779 3 18408605893934899279 9709674 26 18411989069586404983 9981440 41 17472412631189357800 > <PUBCHEM_SHAPE_MULTIPOLES> 301.7 9.2 1.73 0.67 1.73 0.31 0 -2.3 -0.52 -0.88 0.12 -0.02 0.02 -0.73 > <PUBCHEM_SHAPE_SELFOVERLAP> 650.142 > <PUBCHEM_SHAPE_VOLUME> 167.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018094: 4-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid