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 CHEM016050: 4H-Cyclopenta[
def
]chrysene
67458 -OEChem-10091911133D 31 35 0 0 0 0 0 0 0999 V2000 -0.3646 -0.1675 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7085 -0.0075 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0527 -1.5094 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3198 -2.3383 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3488 -1.2311 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5415 0.8910 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3315 1.2350 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9236 0.5098 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2728 -1.8850 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2712 -0.8850 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0624 2.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7281 -1.2630 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4707 2.3564 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7402 1.2000 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4219 -0.0387 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9725 1.4519 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6234 -1.2585 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3099 1.0520 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6344 -0.2988 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3930 -2.9440 0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3933 -2.9448 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5355 -2.9396 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5580 3.0798 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2700 -2.2024 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8836 3.3623 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3129 2.1239 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5095 -0.0440 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7642 2.5192 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9068 -2.3095 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0980 1.7996 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6756 -0.6077 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 6 2 0 0 0 0 2 5 1 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 9 2 0 0 0 0 4 5 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 12 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 16 2 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 17 2 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 15 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 19 2 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 67458 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -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 -0.14 30 0.15 31 0.15 4 0.29 5 -0.14 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 5 1 2 3 4 5 rings 6 1 2 6 7 11 13 rings 6 1 3 6 8 9 10 rings 6 2 5 7 12 14 15 rings 6 8 10 16 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0001078200000001 > <PUBCHEM_MMFF94_ENERGY> 77.5577 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.752 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18410567405388472523 10411042 1 16537077971344879046 10498660 4 18409165485092266884 10608611 8 18411979161360051432 10616163 171 18411703222480394222 10967382 1 18410575080441958144 11132069 177 18411976966383791504 11680986 33 18050564342075842417 12011746 2 18411417302133086373 12236239 1 17821446868266736964 12403259 226 18411412878607265760 12403814 3 17676203572243691341 13132413 78 18411702118715854405 13140716 1 18122914397680056385 13221675 6 18410855455907216434 13583140 156 14333132948926308007 13862211 1 18410851092495003639 14790565 3 18268437828387123513 15196674 1 18410855460133436549 15209294 21 17845669061976469297 15442244 35 18193554463605855906 15536298 74 18342176657122851558 16945 1 18122344571130507431 17492 89 18337390439894939946 17804303 29 18413392055018169184 19591789 44 18411136939458264811 200 152 18060132150674313455 20028762 73 18057608879180528223 20510252 161 18271526407518902657 21029758 11 18342452673301877417 21029758 27 18188217597288816997 21267235 1 18410302418712148395 21421861 104 17898004638094281426 2334 1 18410854369264516867 23366157 5 17970073236366357330 23402539 116 18342449357164982639 23463225 33 18408323289323793532 23557571 272 18272662267845106342 23559900 14 18342174419824834918 238 59 16093155034227517989 2748010 2 18410857625160983239 2871803 45 18408317770121967718 3004659 81 18262246513514387638 335352 9 18338798892687664316 34934 24 18410849992671892663 350125 39 18337956662628582784 4214541 1 18410573963835104064 43471831 8 18262515884096916834 4409770 3 16022528961832720822 474 4 17241334719415289052 5104073 3 18410575076147030810 69090 78 18413668010893313270 7097593 13 17537141559189365018 8809292 202 18334016124465456531 9709674 26 18412550898764222278 > <PUBCHEM_SHAPE_MULTIPOLES> 391.01 7.89 2.43 0.62 2.51 0.14 0 0.18 0 -0.52 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 927.323 > <PUBCHEM_SHAPE_VOLUME> 178.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM016050: 4H-Cyclopenta[<i>def</i>]chrysene
