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Showing structure for CHEM024252: Lagerstroemine
78385190 -OEChem-03242310523D 63 67 0 1 0 0 0 0 0999 V2000 2.9383 1.2649 -0.6329 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8608 0.6954 0.1538 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5553 2.5512 -2.5108 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7961 -1.5279 -1.1491 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9268 0.3740 2.7155 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4772 -2.1536 0.0968 N 0 0 2 0 0 0 0 0 0 0 0 0 2.8334 -2.3548 -0.4639 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8264 -0.9115 -0.4118 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6385 -1.0407 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9371 0.0246 -1.3892 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6116 -3.5029 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4895 -0.3866 -1.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -2.1644 1.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5705 -3.4587 1.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1249 -3.3802 2.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6862 -1.0446 -0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5861 -0.0537 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2023 -2.1594 -1.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6979 2.4299 -1.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9671 -0.2383 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1110 1.1574 0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5758 -2.3158 -1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4566 -1.3599 -0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5853 3.5817 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 2.1489 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1558 4.1251 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2415 3.1977 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2563 1.3033 1.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0945 3.3124 1.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6686 2.3818 2.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2078 1.7386 -0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5064 -2.2339 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7043 -2.6909 -1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0096 -0.1410 0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8221 -0.6591 0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6285 -1.2375 -0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5003 0.1748 -2.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6532 -3.5087 -0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1748 -4.4560 -0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9312 0.4631 -2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4689 -1.1523 -2.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3937 -2.1597 1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9104 -1.2611 1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1330 -2.5932 2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0475 -4.3541 2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5891 -4.2947 1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0897 -3.3134 3.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5342 -2.9184 -1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9506 -3.1876 -1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9678 3.2766 0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2576 4.3683 -0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3047 2.0670 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7376 4.3100 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1773 5.0990 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5865 4.1166 2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7659 2.4896 3.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8303 2.4613 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7848 1.3380 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3196 2.2559 -1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9111 0.6391 3.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5610 -2.2759 -0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4243 -1.7148 0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1274 -3.2567 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 31 1 0 0 0 0 3 19 2 0 0 0 0 4 23 1 0 0 0 0 4 32 1 0 0 0 0 5 28 1 0 0 0 0 5 60 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 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 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 48 1 0 0 0 0 19 24 1 0 0 0 0 20 23 2 0 0 0 0 21 25 1 0 0 0 0 21 28 2 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 78385190 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 6 7 4 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.43 10 0.28 13 0.27 16 -0.14 18 -0.15 19 0.66 2 -0.36 20 0.08 22 -0.15 23 0.08 24 0.06 25 -0.15 26 0.14 27 -0.14 28 0.08 29 -0.15 3 -0.57 30 -0.15 31 0.28 32 0.28 4 -0.36 48 0.15 49 0.15 5 -0.53 52 0.15 55 0.15 56 0.15 6 -0.81 60 0.45 7 0.27 8 0.41 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 6 16 17 18 20 22 23 rings 6 21 25 27 28 29 30 rings 6 6 7 11 13 14 15 rings 6 6 7 8 9 10 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 04AC102600000001 > <PUBCHEM_MMFF94_ENERGY> 111.116 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.715 > <PUBCHEM_SHAPE_FINGERPRINT> 10675989 125 18054793051123143161 10721379 63 18127392657258693613 10930396 42 17474616795119538187 11578080 2 17972842995986626437 12156800 1 16381929750376369980 12160290 23 17482248436771802039 12403259 327 16743173238813960377 12788726 201 17903077733257914379 13004483 165 17830157031313855586 13009979 54 18270681939934925162 13140716 1 18200590285745922883 13165053 137 14436952865822047435 13583140 156 18042425576808114195 13965767 371 16829257165654479538 14068700 675 18265883662537994770 14114211 68 17900847116191246142 14117953 113 17621324533209301509 14931854 50 18055932114640343228 15297060 5 16772418143974250891 15324884 4 15962616551417647729 15403338 16 16667433346127943936 18681886 176 18272368685488094030 19026451 147 18272090543068017774 19319366 153 18194399128579695526 20567600 347 17973995442912004810 20600515 1 18055617439671265989 20691752 17 17687444077219799413 20715895 44 17906447724103405541 20905425 154 17843402044766677941 23419403 2 16184866652035636428 23559900 14 17916591929491111350 238 59 18120097439999144024 3380486 77 18196369217609654303 350125 39 18201165459835625493 4058900 60 18045508765994554444 4066623 53 18046597081212601621 460360 51 18340757200886866849 484985 159 17034142408664013662 57359948 33 16820173426068301847 57527585 103 17471332850893799748 70251023 43 18129122094196603430 9981440 41 17334210625585255068 > <PUBCHEM_SHAPE_MULTIPOLES> 624.22 7.4 5.56 2.23 5.85 2.64 -1.16 -6.36 1.67 -3.75 -1.1 -0.6 0.44 -3.19 > <PUBCHEM_SHAPE_SELFOVERLAP> 1352.704 > <PUBCHEM_SHAPE_VOLUME> 338.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024252: Lagerstroemine
