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 CHEM008334: 6-Nitrochrysene-D11
90470965 -OEChem-10091916393D 32 35 0 0 0 0 0 0 0999 V2000 2.5655 -2.9324 -1.0979 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5652 -2.9329 1.0973 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2551 -2.4194 -0.0002 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7215 -0.1810 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0992 1.1016 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3408 1.2221 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1614 -0.3015 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1336 0.0496 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9542 0.8710 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1276 -1.3064 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5165 -1.1970 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9483 2.2270 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3372 2.1176 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0473 2.4541 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8678 -1.5337 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5377 0.1239 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3584 0.7967 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4440 2.5185 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1902 1.3516 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2645 -1.5981 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0108 -0.4312 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2912 -2.3106 -0.0005 H 1 0 0 0 0 0 0 0 0 0 0 0 -0.5490 3.2379 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 -2.9280 3.0320 -0.0002 H 1 0 0 0 0 0 0 0 0 0 0 0 1.5210 3.4050 -0.0007 H 1 0 0 0 0 0 0 0 0 0 0 0 -2.3431 -2.4854 0.0004 H 1 0 0 0 0 0 0 0 0 0 0 0 4.1650 -0.7645 0.0010 H 1 0 0 0 0 0 0 0 0 0 0 0 -4.9605 1.7036 -0.0002 H 1 0 0 0 0 0 0 0 0 0 0 0 3.9417 3.4839 -0.0004 H 1 0 0 0 0 0 0 0 0 0 0 0 5.2749 1.3949 0.0008 H 1 0 0 0 0 0 0 0 0 0 0 0 -4.7622 -2.5635 0.0007 H 1 0 0 0 0 0 0 0 0 0 0 0 -6.0955 -0.4740 0.0003 H 1 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 2 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 14 2 0 0 0 0 7 9 1 0 0 0 0 7 15 2 0 0 0 0 8 11 1 0 0 0 0 8 16 2 0 0 0 0 9 13 1 0 0 0 0 9 17 2 0 0 0 0 10 11 2 0 0 0 0 10 22 1 0 0 0 0 12 13 2 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 0 0 0 0 15 20 1 0 0 0 0 15 26 1 0 0 0 0 16 19 1 0 0 0 0 16 27 1 0 0 0 0 17 21 1 0 0 0 0 17 28 1 0 0 0 0 18 19 2 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 21 2 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 M CHG 2 1 -1 3 1 M ISO 8 22 2 23 2 24 2 25 2 26 2 27 2 28 2 29 2 M ISO 3 30 2 31 2 32 2 M END > <PUBCHEM_COMPOUND_CID> 90470965 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.52 10 -0.15 11 0.13 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.52 20 -0.15 21 -0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.91 30 0.15 31 0.15 32 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 anion 1 2 acceptor 6 4 5 6 8 10 11 rings 6 4 5 7 9 12 13 rings 6 6 8 14 16 18 19 rings 6 7 9 15 17 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 11 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 05647A3500000001 > <PUBCHEM_MMFF94_ENERGY> 83.7847 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.673 > <PUBCHEM_SHAPE_FINGERPRINT> 10090160 65 18189892191777942797 10411042 1 18122626042129521926 10616163 171 18340207496206423863 10906281 52 18115324386977194121 10967382 1 18410855485914017188 11578080 2 17169536424920581526 11963148 33 18118960540956467619 12107183 9 17909557151581543425 12592029 89 18410012169433471256 12788726 201 17346046550430918689 12839892 36 18338497738577004890 13009979 54 17630052542298877722 13140716 1 18122617520871435976 138480 1 18266459793935581154 14223421 5 18409728434987574933 14787075 74 18127691753969690265 14790565 3 18122069968144629885 15196674 1 18410574032549435973 15375462 6 18410856576999143381 15442244 35 18195246620237237057 15536298 74 18341896268408856975 15927050 60 16539055988035472021 16945 1 18410575080542470756 17492 89 18411137996426823763 1813 80 17313111843435355261 18681886 176 18265893743343300632 19591789 44 18051693540179776101 200 152 18130224964799631445 20600515 1 17619894068718188682 20645477 70 18412825785234480335 20691752 17 17531537464069676241 20905425 154 18341335487672649580 21267235 1 18338244850480570757 21421861 104 18188204308290641227 21501502 16 18339644425835623745 221490 88 18409738326265732410 23184049 29 18265894648836854375 2334 1 18338516314120609992 23366157 5 18114185198757522516 23402539 116 18269831089464258125 23558518 356 18262809436832861105 23559900 14 18340762620360088746 23566358 2 18337950091154306645 2748010 2 18122898733929091860 2871803 45 18410009970157085765 335352 9 18410855434495729372 33824 294 18410011069752992570 34934 24 18412258476200262407 350125 39 18337952402490887296 352729 6 18047762786400659784 4280585 95 17908995301256385510 43471831 8 18336542819597888040 474 4 18115590485981391732 474229 33 18266176321720015080 5104073 3 18409733920325282033 59755656 215 18408041822915840788 6138700 20 18410580566159752214 7364860 26 18341051835321326598 8272917 22 18411985770992882279 9709674 26 18409172103842689163 > <PUBCHEM_SHAPE_MULTIPOLES> 415.45 8.48 3.19 0.69 4.88 1.21 0 -0.28 0 -2.52 0 -0.18 0.23 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 951.036 > <PUBCHEM_SHAPE_VOLUME> 215.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM008334: 6-Nitrochrysene-D11
