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Showing structure for CHEM044675: Methyl (3aR,7aR)-4-oxooctahydro-1Hindole-1-carboxylate
44814637 -OEChem-10101915543D 29 30 0 1 0 0 0 0 0999 V2000 3.0172 -1.1930 -0.8952 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8876 -0.6658 -0.5218 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3866 1.3701 0.3956 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7606 -0.2760 0.2236 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2971 0.3616 1.0214 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4973 -0.5987 0.8920 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8106 -1.9554 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6255 1.8079 0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3725 -1.6231 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3567 1.9112 -0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4115 -0.3013 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6652 1.1460 -0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0405 0.2397 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2332 -0.2231 -0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0729 0.3514 2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1245 -0.5695 1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 -2.7396 0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4479 -2.3073 1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2648 2.2350 1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2699 2.4342 0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0838 -1.5830 -1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1914 -2.3380 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5592 2.9641 -0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 1.5233 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3413 1.5628 0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1638 1.2013 -1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7051 0.0204 0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2467 0.6413 -1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7897 -1.0393 -1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 44814637 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 3 2 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.57 11 0.45 12 0.06 13 0.78 14 0.28 2 -0.43 3 -0.57 4 -0.66 5 0.3 6 0.06 9 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 3 acceptor 5 4 5 6 7 9 rings 6 5 6 8 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 3 > <PUBCHEM_CONFORMER_ID> 02ABD12D00000001 > <PUBCHEM_MMFF94_ENERGY> 24.9356 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.5 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 71 18272380728211719294 12423570 1 16895403785244754666 13380535 76 18194962070412231952 13380536 305 18335418006043393163 14128692 85 18273215265968867072 14993402 34 18409169896139581470 15219459 52 18411705391417552294 15775835 57 18041276672565921325 16945 1 18041003903593369162 18186145 218 18333739013127772863 20820808 20 18261110824226654976 21947302 44 18337393863162358876 22112679 90 17757555149293011450 22802520 49 18053391177564389211 23402539 116 18268709416464604710 23402655 69 18410851058319739021 23552423 10 18410009897311336379 23559900 14 18125452049791986068 25 1 18186806880561835842 2748010 2 18047759478980488402 3060560 45 18334566949821250887 5084963 1 18273496775474049763 528886 8 18261672666194525952 549884 4 18411701027567262300 63268167 104 18409174328530084576 7364860 26 18059567061442518304 7832392 63 18267023843274367521 > <PUBCHEM_SHAPE_MULTIPOLES> 265.52 5.03 1.99 0.99 4.93 0.07 -0.05 0.11 1.96 -0.89 -0.06 -0.23 0.01 -0.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 549.045 > <PUBCHEM_SHAPE_VOLUME> 152.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044675: Methyl (3aR,7aR)-4-oxooctahydro-1Hindole-1-carboxylate
