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Showing structure for CHEM043079: 1H-Isoindole-1,3(2H)-dione, 2-[[(5S)-2-oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-5-oxazolidinyl]methyl]-
22174751 -OEChem-10101914533D 50 54 0 1 0 0 0 0 0999 V2000 -1.7074 0.5615 -1.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7184 -0.4327 0.7429 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1455 2.1775 -0.9129 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5092 1.5304 1.1876 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9237 -2.5734 -0.4328 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4798 1.8283 -0.8791 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4034 -0.1214 -0.8029 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8087 -0.6564 0.3657 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9547 -0.1480 0.2867 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7816 -0.8556 -1.0079 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3429 -1.3209 -1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4353 -1.1189 0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8007 -0.1278 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4244 0.9875 -0.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1850 0.6041 0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8833 -1.4282 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6394 0.6499 0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0617 -0.5791 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5382 -0.1412 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4887 1.0768 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4814 -1.3391 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5399 -1.3629 0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8574 1.0701 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8501 -1.3458 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8183 -1.0778 1.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5256 1.6729 0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3926 -0.8498 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7983 0.8887 -0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2254 0.8374 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8795 1.4215 0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3089 0.1723 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3733 -1.3025 -1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1425 -2.1210 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0880 -1.6561 -2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8929 -0.5988 1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4303 -2.1937 0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0204 2.0492 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9914 -2.2999 -0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7524 -2.0426 0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8302 -1.8329 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3406 2.0291 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3455 -2.3100 -0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2767 -2.0130 1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6413 -0.4511 2.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1960 2.6329 1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7230 -1.8099 -0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8882 1.2372 -0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2874 1.5088 1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6138 2.1984 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3681 0.0040 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 25 1 0 0 0 0 2 29 1 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 16 2 0 0 0 0 6 28 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 19 1 0 0 0 0 9 22 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 17 26 2 0 0 0 0 18 27 2 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 20 37 1 0 0 0 0 21 24 2 0 0 0 0 21 38 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 30 1 0 0 0 0 26 45 1 0 0 0 0 27 31 1 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 31 2 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 22174751 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 59 4 74 61 40 15 82 56 43 27 41 39 73 60 25 52 69 78 66 7 2 81 38 33 24 68 75 14 6 16 46 83 28 80 45 42 5 62 22 8 17 64 57 37 67 53 44 21 19 30 47 72 77 26 13 79 63 32 50 55 49 76 18 35 36 65 54 3 31 48 34 70 71 51 10 23 11 58 20 12 84 9 29 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 39 1 -0.43 10 0.28 11 0.3 12 0.3 13 0.12 14 0.78 15 0.54 16 0.54 17 0.09 18 0.09 19 0.12 2 -0.56 20 -0.15 21 -0.15 22 0.3 23 -0.15 24 -0.15 25 0.28 26 -0.15 27 -0.15 28 0.57 29 0.34 3 -0.57 30 -0.15 31 -0.15 37 0.15 38 0.15 4 -0.57 41 0.15 42 0.15 45 0.15 46 0.15 49 0.15 5 -0.57 50 0.15 6 -0.57 7 -0.48 8 -0.42 9 -0.48 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 1 7 10 11 14 rings 5 8 15 16 17 18 rings 6 13 19 20 21 23 24 rings 6 17 18 26 27 30 31 rings 6 2 9 22 25 28 29 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 1 > <PUBCHEM_CONFORMER_ID> 01525C1F00000001 > <PUBCHEM_MMFF94_ENERGY> 99.0512 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.844 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17704069586221614670 10299344 5 18334012804956623578 106641 1 18342176678650474531 10670039 82 10087648078744800003 10674148 151 13551189987846726301 11135609 127 11311474932976460594 11315181 36 18409731786000900059 11719270 70 18060703875309854494 11991303 11 14764339479058130045 12643181 29 16153712041797149971 13668630 136 13551193272905603922 13673619 4 15574712499891527894 13885169 127 17095516262867638389 14150022 121 18271807870086251201 14251764 18 18410856568234998925 14251764 46 18272369776741374878 14394314 77 18187083915228535081 14849402 71 18337675346866868692 15301273 46 17988931050530244630 15419008 145 18339636734034942080 15419008 47 16343982494434203288 15461852 350 17131829898297219159 15716309 27 18040996250025022534 1577012 14 18411983598092767582 15840311 113 18342177796038869020 15849732 13 14405182884947798608 16989713 51 16772661299701757735 1754911 235 11815897843073110147 18335252 98 12031784795192856293 18603816 31 16153715366624245683 21130935 74 18410009957795138098 21150785 3 10807933769328118758 21267235 1 7853568007600948935 21344244 246 7853588923987023600 21792934 111 18040429988641708692 21792961 116 13767916919341240599 22224240 67 18410292514818263714 23522609 53 18189921827612208460 23559900 14 18273213132340805513 23576562 1 14691986104034416081 246663 6 14851606570234663834 24771293 8 18272939289347211573 395649 100 11743827080576411941 4073 2 18260837041431513315 4093350 32 17060340683189154982 44389302 135 18337379458871619498 44802255 64 15123506953538795981 484989 97 9366762110308959773 5028188 123 18129950104531305108 5283156 175 11530477831336997588 54039377 194 8646477532580365553 636775 72 17703232802914516369 636775 8 10303515223150395721 6691757 9 17917435354670003487 9663363 56 15936405658894854079 99344 41 18341895177893891327 9953998 17 18411979169981667107 > <PUBCHEM_SHAPE_MULTIPOLES> 587.81 27.96 1.88 1.08 12.07 0.02 -0.07 -2.54 -9.87 -0.86 0.11 0.55 -0.04 -1.94 > <PUBCHEM_SHAPE_SELFOVERLAP> 1304.898 > <PUBCHEM_SHAPE_VOLUME> 310.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043079: 1H-Isoindole-1,3(2H)-dione, 2-[[(5S)-2-oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-5-oxazolidinyl]methyl]-
