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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM019460: PHA-00543613
9930121 -OEChem-10091914123D 37 40 0 1 0 0 0 0 0999 V2000 -0.0560 -2.2082 -0.0906 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0300 1.2885 0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3139 -0.0192 1.2061 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0048 -0.0980 -0.2511 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4081 0.9632 -0.1463 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2585 0.4134 -1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3788 -0.5327 -0.2913 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6380 -0.2546 -1.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4649 1.7295 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9820 -0.6630 1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1845 -0.5650 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1447 1.4335 0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0566 -0.9868 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4109 -0.3789 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4979 -1.2169 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7348 -0.5639 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7513 0.8255 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 1.5950 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0945 -0.9600 0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 0.1987 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8208 0.6044 -2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3933 -1.5237 -0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5600 -1.1796 -1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3283 0.4092 -1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0933 2.4100 -0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5109 2.2421 -0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0761 -1.7246 1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3207 -0.2329 1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1972 -0.1559 0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2909 -1.6494 0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5561 1.8675 1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1215 1.9312 1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 0.8981 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4298 -2.2969 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6057 2.6752 -0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4852 -1.9658 0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8956 0.4062 0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 33 1 0 0 0 0 5 14 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 25 1 0 0 0 0 9 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 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9930121 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 4 7 2 3 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.57 10 0.27 11 0.27 12 0.27 13 0.54 14 0.4 15 -0.15 17 0.14 18 0.16 19 -0.15 2 -0.28 20 -0.01 3 -0.81 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.73 5 -0.62 7 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 1 5 acceptor 5 2 16 17 19 20 rings 6 5 14 15 16 17 18 rings 8 3 6 7 8 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0097858900000001 > <PUBCHEM_MMFF94_ENERGY> 44.3846 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.707 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18041553763267733288 10366900 7 16877939447349575953 11089746 13 17846493760358985808 11315181 36 13551195493799419287 12107183 9 17692534411944478154 12166972 35 17988641930105909568 12236239 1 17703790314457488871 12507557 5 17822010925984325253 12916748 109 18413675711848633894 13288520 33 8646763401023478057 13583140 156 17240477026887769019 13675066 3 18113900481164990382 14251764 18 18411414030138035898 14341114 176 18113344119232510777 15188451 53 15936698185075813707 15196674 1 18410855430185015412 15788980 27 17703791409784795798 15880784 105 13551483578335237516 16988056 13 13957709917691438073 17349148 13 18060140929413451722 17844677 252 16732704943562279172 19489759 90 16008743611455378823 200 152 18130785655093684081 20645477 70 18341612569262144606 21033648 144 18198890586661333932 21033648 29 18114444730382932061 21033650 10 16413823499090598480 21267235 1 18410300215441177534 21279426 13 18192993725676390006 21682296 61 18267024951624018790 22854114 59 18333450945655922111 23402539 116 16056881321092978144 23402655 69 18201717366858260886 23536379 177 16271931502061733894 23557571 272 13470417651160789850 23559900 14 17968090967203778801 2916195 48 18060412538919056872 3268164 11 15123511372099294465 335352 9 18410855478505672958 34797466 226 15697719328425813840 351380 180 18333730230146544737 3545911 37 18410012151910859686 4214541 1 18409729556179650429 4325135 7 18131349735346476887 5104073 3 18335138635569022792 542803 24 17490151915135352094 602551 16 15936419973941717672 633830 44 18272375213357913575 7495541 125 16773227513038609811 90127 26 18336554828236698818 > <PUBCHEM_SHAPE_MULTIPOLES> 384.91 13.44 1.6 0.95 5.03 0.15 0.03 1.75 0.76 0.19 0.03 -1.32 0.03 -0.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 850.687 > <PUBCHEM_SHAPE_VOLUME> 202.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM019460: PHA-00543613
