Toggle navigation
ContaminantDB
Browse
Browse Contaminants
Browse By Sources
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ContaminantDB
Other Databases
Documentation
Data Sources
Statistics
Wishart Research Group
TMIC Wishart Node
Contact Us
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for CHEM045863: Oxycodone, Nor
5489120 -OEChem-03252321213D 41 45 0 1 0 0 0 0 0999 V2000 1.3769 0.9825 1.2705 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0675 1.2150 0.2262 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2388 3.1442 -0.3489 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8014 -0.5121 0.6177 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0922 -1.5725 0.4675 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8621 0.3038 0.6565 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9845 0.4875 -0.3747 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4836 -0.9453 -0.7332 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0446 1.5059 0.9654 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4369 -0.3569 1.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1975 -0.5788 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5253 1.3174 -1.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3752 -1.8612 -1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1841 -1.6635 1.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0051 -1.6268 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9646 2.6660 -1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2115 2.4792 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4416 -0.1759 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1393 -2.3460 -1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5714 -0.8800 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4095 -1.9830 -0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5383 0.4007 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3017 -0.8640 -1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3155 2.0815 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1245 0.3390 2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6454 -0.5744 2.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3787 1.5036 -2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7689 0.7891 -2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3321 -1.6560 -2.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6454 -2.9187 -1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4672 -2.4776 1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7697 -1.9527 2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4345 -2.5037 0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7151 3.2844 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6216 3.2195 -2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7007 1.9581 0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0571 -3.1805 -1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2790 -2.5594 -0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9937 1.3442 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7311 -0.0375 -1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4954 0.6011 0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 2 7 1 0 0 0 0 2 36 1 0 0 0 0 3 17 2 0 0 0 0 4 20 1 0 0 0 0 4 22 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 23 1 0 0 0 0 9 17 1 0 0 0 0 9 24 1 0 0 0 0 10 14 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5489120 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.36 11 -0.14 13 0.14 14 0.27 15 -0.14 16 0.06 17 0.45 18 0.08 19 -0.15 2 -0.68 20 0.08 21 -0.15 22 0.28 3 -0.57 33 0.36 36 0.4 37 0.15 38 0.15 4 -0.36 5 -0.9 6 0.14 7 0.28 8 0.27 9 0.34 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 5 1 6 9 11 18 rings 6 11 15 18 19 20 21 rings 6 5 6 7 8 10 14 rings 6 6 7 8 11 13 15 rings 6 6 7 9 12 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 0053C1E000000001 > <PUBCHEM_MMFF94_ENERGY> 85.2305 > <PUBCHEM_FEATURE_SELFOVERLAP> 63.027 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 17773589421702345463 10948715 1 17903351507558846685 11132069 177 18060411422507251402 11961588 58 17387384905805340069 12035758 1 18335707105120110121 12403814 3 18410852170478755154 12423570 1 13195338533984363323 12592029 89 17469614360994662457 13024252 1 17022905605843375339 13027679 85 17917142896501184745 13140716 1 18411974784614531272 13172582 1 18200879581552208818 13299463 15 17841981200701854918 141345 1 10970799096696260739 14142880 1 18200879461261489480 144361 1 18268974539962521883 14817 1 11375338651875994443 14955137 171 17913239664835629962 15309172 13 17917715699299896266 16945 1 17916288597546935447 17357779 13 18199728367239973543 17492 54 18268686381963990796 19591789 44 16968868247159829170 19868273 325 18408323271964543815 21029758 27 18337113491865655654 2334 1 18125707118401652328 23419403 2 14826189241519061222 23493267 7 18116708522182696378 23557571 272 18262247620745044030 23559900 14 18049994503507042546 238 59 16389276566613820604 25 1 16177929511090295548 2748010 2 18270379681552810336 576247 118 18116742714195923611 5845 1 10731590227114399665 81228 2 18119827810442041664 > <PUBCHEM_SHAPE_MULTIPOLES> 424.29 4.77 2.97 1.49 4.28 1.41 0.22 -0.98 0.33 -0.16 -0.97 -0.73 -0.23 0.7 > <PUBCHEM_SHAPE_SELFOVERLAP> 964.193 > <PUBCHEM_SHAPE_VOLUME> 218.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM045863: Oxycodone, Nor
