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Showing structure for CHEM029054: (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid
263426 -OEChem-09042106413D 34 36 0 1 0 0 0 0 0999 V2000 -2.7691 -2.5703 0.6847 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7982 -2.1683 1.7569 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9103 3.0064 0.8030 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9302 1.7556 -0.8069 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1694 -0.2085 -0.6231 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 -1.4367 -0.3473 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1659 -1.2936 -0.4705 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2138 -0.7306 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5185 0.5991 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9122 0.9553 0.2509 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5531 1.6293 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9318 0.7116 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4504 -0.5794 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2774 -2.2364 -1.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5240 -2.0435 0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0302 1.9183 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8262 1.7828 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8233 -0.8485 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2014 1.5267 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 0.2306 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9760 0.6377 1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3183 2.3505 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5884 2.1859 -0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1069 -0.5775 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4630 -2.4365 -0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6565 -3.1309 -1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3046 -2.5859 -1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9518 -1.7431 -2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4602 2.7987 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 -1.8571 -0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8950 2.3497 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7621 0.0542 0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0215 -3.0652 1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6340 3.6518 0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 33 1 0 0 0 0 2 15 2 0 0 0 0 3 16 1 0 0 0 0 3 34 1 0 0 0 0 4 16 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 18 2 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 263426 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 7 8 5 2 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.65 10 0.33 11 0.18 13 -0.15 15 0.66 16 0.66 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 24 0.36 25 0.27 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.5 34 0.5 4 -0.57 5 -0.9 6 0.03 7 0.51 8 -0.33 9 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 3 1 2 15 anion 3 3 4 16 anion 5 6 8 9 12 13 rings 6 12 13 17 18 19 20 rings 6 5 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 0004050200000001 > <PUBCHEM_MMFF94_ENERGY> 40.0977 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.257 > <PUBCHEM_SHAPE_FINGERPRINT> 10382601 240 17760099414720595073 10608611 8 18341610456000844264 10948715 1 18340486643162978597 10967382 1 18268710511396402428 11680986 33 18269565948628053654 12077114 3 18342458153505768534 122479 349 18411420579256462372 12390115 104 18198642093176624624 12403814 3 18057890332101425579 12553582 1 17836367421011910222 12730499 353 17827635847564105101 12788726 201 18190735521702710139 13140716 1 18410287004754784464 13380535 76 18341048510673819684 13583140 156 17385445401416557489 14178342 30 18187357770822129234 14787075 74 18412820296799019309 14790565 3 16678956735358205085 15196674 1 18411980282758004868 16945 1 18268718199029016742 1741750 31 18342740684838991472 20510252 161 18338800142428273331 20602899 9 16415474952311874887 21041028 32 18048324632499941755 21339142 126 18127692836180136223 21501502 16 18410848885155717412 21524375 3 18339077064998268773 21731228 192 18268160768356568745 22182313 1 18058189291968938246 22182937 141 18341058444954612313 2306618 200 17702952555269270746 2334 1 18267867357860856188 23402539 116 18411410744155862311 23419403 2 15121507108526010247 23493267 7 18334571365274068712 23558518 356 18260833742880116874 23559900 14 18341612565330732222 238 59 17470129623911003181 25 1 18196651800266089948 2748010 2 18342464772129532124 298252 57 17987508234965098231 335352 9 18268429028109053100 34934 24 18336539439764594072 350125 39 18267029542833054408 352729 6 18343026557756653268 394222 165 17977381642758050921 404807 14 15258920373930976542 4340502 62 18189344464180733073 474 4 18055075363443980953 5104073 3 18410287043588975240 633830 44 17984421832838211709 69090 78 18341325604678594757 7832392 63 18411135823346938652 81228 2 18115592693778944953 8809292 202 18408044000791294232 9709674 26 18342460331091390486 > <PUBCHEM_SHAPE_MULTIPOLES> 378.15 7.03 3.01 1.01 5.49 0.21 0.05 2.99 0.06 -3.06 0.38 -0.64 -0.62 0.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 837.423 > <PUBCHEM_SHAPE_VOLUME> 201.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM029054: (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid