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Showing structure for CHEM026140: Saxalin
182277 -OEChem-10012102493D 37 39 0 1 0 0 0 0 0999 V2000 4.0994 -1.7094 -1.5108 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8596 0.3086 0.9044 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0220 -1.3085 1.3930 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4222 3.3762 -0.3515 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5138 -1.3371 -0.3944 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9313 -3.5889 -0.3814 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 -0.3314 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1940 -0.1440 0.5766 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8487 0.1248 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 0.9249 -1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6856 -0.6516 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4214 0.5328 0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8685 1.8490 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3106 -0.5315 0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1765 2.0458 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6104 -0.2715 -0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0901 1.0194 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2960 3.1448 0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9088 -1.9123 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 4.0327 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7709 -2.9094 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1499 -2.6637 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 0.6797 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8997 1.0269 -0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5552 -0.7216 -0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8026 1.1322 -1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 1.8051 -0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 0.8210 -1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5920 -1.5796 0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5452 -0.7652 -0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9224 0.1527 1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1008 1.2126 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2846 -1.1324 2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7089 3.3999 0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0942 -2.1351 0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3182 5.1089 -0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4756 -3.9400 0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 8 1 0 0 0 0 3 33 1 0 0 0 0 4 15 1 0 0 0 0 4 20 1 0 0 0 0 5 16 1 0 0 0 0 5 22 1 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 17 32 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 182277 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 41 23 40 32 39 43 5 35 34 42 26 19 36 30 24 8 33 4 37 31 13 22 27 10 15 29 38 12 2 28 9 21 3 25 18 17 6 16 11 7 14 20 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.29 12 0.08 14 0.03 15 0.14 16 0.08 17 -0.15 18 -0.15 19 -0.18 2 -0.36 20 -0.01 21 -0.14 22 0.71 3 -0.68 32 0.15 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.28 5 -0.23 6 -0.57 7 0.29 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 3 7 10 11 hydrophobe 5 4 13 15 18 20 rings 6 12 13 14 15 16 17 rings 6 5 14 16 19 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 0002C80500000001 > <PUBCHEM_MMFF94_ENERGY> 66.1502 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.808 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18197189527015864402 10411042 1 18266174127071114531 10616163 171 18411136914105367822 107951 10 17982736268601263429 1100329 8 18411136961761406441 12107183 9 17757261580042115642 12173636 292 18193833735016579916 12553582 1 18336822112721020371 12788726 201 18334289859853246819 13140716 1 18340484569063254521 138480 1 16033234867543787209 14363568 33 17616271606874232763 14508225 48 18267854146509792509 14790565 3 18195534697017506025 14955137 171 18263664994697721019 15042514 8 18410016524688610203 15475509 8 18343586248763697111 15842332 3 17895465909259752978 15961568 22 18192424398040263152 16752209 62 18337660906658441610 17539 30 18412535518554491397 1813 80 18198076969415584215 19591789 44 18195807354583782105 20510252 161 18269837523320096800 20693207 138 17773334365396735134 20871999 31 18336263534827755423 21065201 7 18342171112758117450 22182313 1 18052514837080641649 22907989 373 18409727356940254148 23557571 272 18272082769625520512 23558518 356 18189618241938031914 23559900 14 18128254472775482534 2748010 2 18122600989896053129 3091708 16 9492445072513503529 314173 41 18121500425368689723 3178227 256 18336278873285137105 335352 9 18338794615876423911 7164475 11 18409454695937937470 7364860 26 17618218855294758121 7399639 24 17986660662256390224 81228 2 18411986883505456921 9709674 26 18271811160167544358 9981440 41 17904198131459753537 > <PUBCHEM_SHAPE_MULTIPOLES> 425.27 9.09 4.42 0.98 13.43 1.52 -0.08 -4.23 -1.93 -6.31 -0.31 1 -0.21 -0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 913.79 > <PUBCHEM_SHAPE_VOLUME> 236.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026140: Saxalin
