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Showing structure for CHEM020066: Mosapramine
4257 -OEChem-03262313293D 69 74 0 1 0 0 0 0 0999 V2000 -0.5064 -4.4800 1.9375 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6249 3.3418 -0.2586 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4264 -0.0181 0.2129 N 0 0 2 0 0 0 0 0 0 0 0 0 5.3466 1.8260 -0.6870 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3832 1.3657 0.0999 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8195 -0.0411 0.6830 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2940 0.9030 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4807 0.4074 -0.7016 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5070 1.0444 1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 0.5362 -1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2247 -1.4566 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0623 2.2024 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8188 -0.1316 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 1.8685 1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1010 1.4136 -1.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5219 -2.1405 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7520 -1.6612 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8605 2.1318 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6707 2.0504 1.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0486 0.6322 1.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2457 -1.2628 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0831 0.5108 0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1714 -1.5964 -1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7541 0.2576 -0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7070 -0.6551 -2.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2198 -0.5639 -2.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7175 -2.1843 1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7638 1.3353 1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5852 -2.8094 -1.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0486 0.7940 -1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1387 -3.3876 0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0315 1.8717 1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0716 -3.7001 -0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6791 1.5958 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2856 0.0797 -1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1325 1.5055 2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2268 0.0505 1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0272 -0.5068 -1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8747 0.6193 -2.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9648 -1.8009 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4157 -1.7600 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0656 0.2737 0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6234 0.1803 -0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7225 1.7851 2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 2.9284 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3658 2.4440 -1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4546 1.0319 -1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0465 2.4780 -1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 -3.2271 0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6783 -1.9346 1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6649 -2.0558 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7058 -2.0651 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6453 3.1890 -0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4736 1.7842 -0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1553 2.5495 2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5618 2.6694 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5858 0.6276 2.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1062 0.1174 1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4605 -1.0378 -3.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2267 0.3231 -2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6668 -1.5655 -1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5750 -0.1089 -2.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9767 2.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3460 1.5631 2.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5257 -3.0671 -2.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5742 0.5877 -2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5107 2.4899 1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6239 -4.6306 -0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6682 1.9979 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 12 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 48 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 35 1 0 0 0 0 9 14 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 15 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 16 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 13 17 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 23 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 22 28 2 0 0 0 0 23 25 1 0 0 0 0 23 29 1 0 0 0 0 24 26 1 0 0 0 0 24 30 2 0 0 0 0 25 26 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 31 2 0 0 0 0 27 63 1 0 0 0 0 28 32 1 0 0 0 0 28 64 1 0 0 0 0 29 33 2 0 0 0 0 29 65 1 0 0 0 0 30 34 1 0 0 0 0 30 66 1 0 0 0 0 31 33 1 0 0 0 0 32 34 2 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4257 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 84 71 94 83 67 89 38 87 59 63 39 77 101 22 62 80 25 75 53 91 98 21 60 49 23 56 41 100 44 18 8 79 16 64 78 85 33 15 55 86 40 88 73 34 43 17 81 99 66 24 61 36 96 76 69 58 14 45 93 29 2 4 27 57 92 42 50 65 30 72 46 32 48 51 70 90 97 74 11 82 37 7 28 35 26 12 6 54 47 20 31 9 95 10 68 3 52 19 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 -0.18 11 0.27 12 0.57 14 0.27 15 0.27 18 0.27 2 -0.57 20 0.37 21 0.1 22 0.1 23 -0.14 24 -0.14 25 0.14 26 0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.81 30 -0.15 31 0.18 32 -0.15 33 -0.15 34 -0.15 4 -0.73 48 0.37 5 -0.81 6 -0.57 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 0.33 8 0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 2 acceptor 1 3 cation 1 4 donor 1 5 cation 1 6 cation 5 3 4 7 8 12 rings 6 21 23 27 29 31 33 rings 6 22 24 28 30 32 34 rings 6 3 8 11 13 16 17 rings 6 5 7 9 10 14 15 rings 7 6 21 22 23 24 25 26 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 34 > <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> 2 > <PUBCHEM_CONFORMER_ID> 000010A100000001 > <PUBCHEM_MMFF94_ENERGY> 100.1005 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.936 > <PUBCHEM_SHAPE_FINGERPRINT> 10369192 42 14707212132376024970 12633257 1 17203343237836340424 12788726 201 17846508001690363721 14068700 675 17704065188228273913 14117953 113 18271528581083480604 14394314 77 18271526416177798960 14840074 17 18261392208892897319 14856354 85 14923948976296499489 15001296 14 18335415781778049578 15183329 4 18410289190218028085 15274700 21 17459486591867369787 15320295 40 14189288198199198390 15361156 5 18342186596004326908 15420108 30 17269488530488054017 15849732 13 18113623378375602277 16112460 7 18411982438462393936 16628084 112 18265613173875968024 17857418 61 18272650139163547152 20511986 3 18201990041041144260 208703 8 17171508880769152570 23559900 14 18059003007698638336 23569917 315 18413394237563974959 249057 3 18408327687908777684 3383291 50 18273495701901914063 3633792 109 18337950095787331893 4015057 19 17631446937833902185 404807 14 15189417026665411471 4058900 60 18261674749786369241 4073 2 18267864076833370608 4173938 77 18113341924510167068 463206 1 18409171039191563616 504579 68 18339374028376492964 5085150 59 17704067361344146838 5265222 85 18335421253250250484 57816373 69 17916025651961258990 58260988 521 18041860475582746643 59755656 520 18409164424741714663 6138700 20 18343019952624277723 7226269 152 18060701671907111881 > <PUBCHEM_SHAPE_MULTIPOLES> 675.78 15.67 4.15 1.71 9.73 4.15 0.12 -5.35 2.13 0.33 -1.29 -1.72 0.58 -1.37 > <PUBCHEM_SHAPE_SELFOVERLAP> 1456.375 > <PUBCHEM_SHAPE_VOLUME> 370.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020066: Mosapramine
