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 CHEM023106: 6-O-Methylcodeine
628577 -OEChem-03242323053D 46 50 0 1 0 0 0 0 0999 V2000 -1.6146 -0.4099 1.3175 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3582 -2.5881 0.0839 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3489 1.7850 0.5394 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5136 0.1844 0.3861 N 0 0 2 0 0 0 0 0 0 0 0 0 0.7419 -0.6050 0.7337 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6587 -1.2446 -0.3202 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6584 -0.1352 -0.7826 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5263 -1.3850 1.1524 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5884 -0.1504 1.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0586 0.5687 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9382 1.0976 -1.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7781 0.7336 1.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9374 -2.5149 0.1724 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5910 1.4179 -0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8657 -1.8801 -1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2497 0.6512 0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3303 -2.4420 -1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2181 2.4661 -1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6704 1.0084 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0644 1.6814 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5307 2.6062 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7732 -3.7358 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1110 2.8908 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2389 -2.0601 0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3128 -0.5730 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3896 -1.8396 2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9741 -1.0408 2.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9791 0.3939 2.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7759 0.8608 -2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5705 1.9905 -1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4295 1.7523 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4486 0.8117 2.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5765 -3.4545 0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2964 -1.9217 -2.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8050 -2.9263 -2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1490 3.1652 -2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4013 2.0378 -0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2285 0.5762 -0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3645 1.0464 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0961 3.4454 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1669 -4.6199 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7980 -3.5359 -1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8023 -3.9574 -0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6772 3.8462 0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1058 2.8238 0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2452 2.8343 -1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 13 1 0 0 0 0 2 22 1 0 0 0 0 3 20 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 24 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 14 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 17 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 15 34 1 0 0 0 0 16 20 2 0 0 0 0 17 35 1 0 0 0 0 18 21 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 628577 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 19 6 12 16 20 4 17 23 14 13 10 7 8 1 11 18 24 9 15 2 21 5 22 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.36 10 -0.14 11 0.14 12 0.27 13 0.42 14 -0.14 15 -0.29 16 0.08 17 -0.29 18 -0.15 19 0.27 2 -0.56 20 0.08 21 -0.15 22 0.28 23 0.28 3 -0.36 34 0.15 35 0.15 36 0.15 4 -0.81 40 0.15 5 0.14 6 0.14 7 0.27 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 5 1 5 8 10 16 rings 6 10 14 16 18 20 21 rings 6 4 5 6 7 9 12 rings 6 5 6 7 10 11 14 rings 6 5 6 8 13 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 0009976100000003 > <PUBCHEM_MMFF94_ENERGY> 96.9251 > <PUBCHEM_FEATURE_SELFOVERLAP> 47.802 > <PUBCHEM_SHAPE_FINGERPRINT> 10064457 181 17914362120131033705 10165383 225 18200046053138885944 104564 63 18268987755487461303 10863032 1 18342739589933430910 10871710 139 17974304410481305964 10948715 1 18340768126761402220 11578080 2 17916876840715809312 116883 192 18268434710129603167 12035758 1 18050565136840309114 12423570 1 8620872624660756746 12716301 132 18200858660945904034 12788726 201 18119810459090624842 13004483 165 18051675935557554002 13132413 78 16830923513790780049 13134695 92 17546433935740400783 13140716 1 18049736409962454683 15852999 172 18271807856778394378 16945 1 17683833246574100384 17357779 13 17914600890116447695 20600515 1 17179642328365097058 20905425 154 16816301645534448386 21041028 32 17976258259538642799 21524375 3 18117561721398620232 22112679 90 18120950656674401498 22149856 69 18050591556049940665 22182313 1 18121528811229022371 229495 10 16177120326346111456 23388829 49 17831862721878335980 23419403 2 16987427822863160106 23557571 272 18342184413923498008 238 59 17616231608065280101 2748010 2 18047782337097085403 3060560 45 17976826380869831543 34934 24 17967537869778980940 427121 178 18270676442102057777 4340502 62 18058447617272363577 495365 180 17763162662732049349 6442390 28 18268716000417438833 7364860 26 17472695828125556913 7471813 234 17905318885800245582 81228 2 18263636428047224482 84936 31 17338132131935539663 > <PUBCHEM_SHAPE_MULTIPOLES> 450.74 5.37 3.82 1.49 1.3 1.87 -0.17 -2.92 -0.66 -4.81 1.28 0.62 0.06 -0.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 1008.126 > <PUBCHEM_SHAPE_VOLUME> 237.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM023106: 6-O-Methylcodeine
