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 CHEM045900: Tramadol, N-Desmethyl
12149038 -OEChem-10201913313D 41 42 0 1 0 0 0 0 0999 V2000 -1.4663 0.8713 1.7471 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5129 -0.0386 -1.6262 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3102 -2.6217 -0.5772 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6723 -0.2577 -0.3731 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8693 0.8038 0.4417 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0254 2.2043 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1395 0.1756 -0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4887 2.6051 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2496 1.5609 -1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6523 -1.6493 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 0.4408 0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3953 0.3659 -0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1777 0.1888 1.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7471 0.0362 -0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5295 -0.1410 1.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3066 -3.9458 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3141 -0.2174 0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8871 -0.3811 -1.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2235 -0.3401 -1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5343 2.2444 -1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5389 2.9635 0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6669 0.1733 0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6717 -0.5287 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5402 3.5728 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9681 2.7395 0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3044 1.8495 -1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8567 1.5303 -2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1510 -1.6114 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6179 -1.9674 0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1441 1.6748 2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8369 -2.6654 -1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9699 0.5540 -1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6001 0.2321 2.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9702 -0.3398 2.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2871 -4.3110 0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8172 -4.6526 -0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8423 -3.9428 0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3561 -0.4791 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3444 -0.3947 -2.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0015 -1.3869 -1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4197 0.3754 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 30 1 0 0 0 0 2 14 1 0 0 0 0 2 18 1 0 0 0 0 3 10 1 0 0 0 0 3 16 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 15 2 0 0 0 0 13 33 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12149038 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 37 62 57 31 55 35 16 11 59 36 68 46 18 34 45 63 61 56 2 23 33 30 64 22 9 20 12 58 15 14 51 39 32 24 65 3 28 66 48 21 10 7 4 67 38 60 42 25 49 50 27 13 29 47 41 26 43 8 19 44 5 52 69 17 53 40 6 54 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.68 10 0.27 11 -0.14 12 -0.15 13 -0.15 14 0.08 15 -0.15 16 0.27 17 -0.15 18 0.28 2 -0.36 3 -0.9 30 0.4 31 0.36 32 0.15 33 0.15 34 0.15 38 0.15 5 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 cation 1 3 donor 6 11 12 13 14 15 17 rings 6 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00B9612E00000001 > <PUBCHEM_MMFF94_ENERGY> 53.1213 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.52 > <PUBCHEM_SHAPE_FINGERPRINT> 11471102 22 16272203115730073658 11543360 7 18338530719984422076 11640471 11 17603866654886419908 116883 192 18053084410269246607 12173636 292 18192697965343482501 12202030 40 17703792582242497102 12500047 106 18338784616427342714 12553582 1 18118119410276294331 12714826 92 18337675320911890043 12788726 201 18040997384234323995 12841375 5 17038678430957011419 13538477 17 18187351134512055208 15279307 12 18041548131658052211 15342168 16 15213604276815997412 15669948 3 18259981569786719797 15852999 172 18128241312077653519 15906896 17 18040998410725810771 16752209 62 18335404760881301399 16945 1 18339066143017728313 17357779 13 17914599790810606799 18186145 218 17774146886819616705 19868273 293 18334011653378010508 20600515 1 18269533027535249848 20645476 183 18187081711461529551 20645477 70 16558457635285338444 20871999 31 18409732884679026423 21452121 199 17688288497860290211 22112679 90 17821995494098310688 23366157 5 17252297614895496437 23493267 7 18411702049901250142 23526113 38 17560221613688492426 23557571 272 18269824479662596408 23559900 14 18272083873748230258 23598288 3 17967814929470990515 23598291 2 17459178608240879746 2748010 2 18055336192417440811 458136 41 17908147573379948697 474 4 16371019498652583796 4921388 177 18342468031835623382 53748568 43 17749393650389027018 6049 1 17988925625749140248 74978 22 18408879629359787864 7615 1 17458889514298050312 77492 1 17604139329311695192 81228 2 18269542987911957987 88987 49 18336531760072996584 90525 40 18114177476195418827 9709674 26 18059278955072881388 > <PUBCHEM_SHAPE_MULTIPOLES> 353.71 6.78 2.9 1.59 6.25 3.02 -0.4 0.3 3.13 -4.79 0.42 1.49 -0.15 0.19 > <PUBCHEM_SHAPE_SELFOVERLAP> 729.949 > <PUBCHEM_SHAPE_VOLUME> 202.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM045900: Tramadol, N-Desmethyl
