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 CHEM046412: 1,3,5,7-tetranitronaphthalene
129655794 -OEChem-10111915093D 26 27 0 0 0 0 0 0 0999 V2000 0.5027 3.6332 -1.0969 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.5024 -3.6334 -1.0967 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.5036 -3.6324 1.0984 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5035 3.6325 1.0983 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1553 -1.7512 -0.0003 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.1549 1.7516 -0.0003 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.7853 -0.3512 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7851 0.3517 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6125 -3.0415 0.0005 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6125 3.0412 0.0005 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8882 -0.5254 -0.0003 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.8881 0.5258 -0.0003 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1628 0.6886 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1627 -0.6888 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8717 -1.6388 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8716 1.6386 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5127 -1.0755 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5128 1.0753 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5275 -0.1180 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5276 0.1178 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2075 -1.2366 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2074 1.2364 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7723 -2.1318 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7723 2.1316 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9854 1.9978 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9855 -1.9979 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 9 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 12 2 0 0 0 0 8 11 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 17 19 2 0 0 0 0 17 23 1 0 0 0 0 18 20 2 0 0 0 0 18 24 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 21 26 1 0 0 0 0 22 25 1 0 0 0 0 M CHG 8 1 -1 2 -1 5 -1 6 -1 9 1 10 1 11 1 12 1 M END > <PUBCHEM_COMPOUND_CID> 129655794 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.52 10 0.91 11 0.91 12 0.91 15 0.13 16 0.13 17 -0.15 18 -0.15 19 0.13 2 -0.52 20 0.13 21 -0.15 22 -0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.52 4 -0.52 5 -0.52 6 -0.52 7 -0.52 8 -0.52 9 0.91 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 1 acceptor 1 1 anion 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 6 anion 1 7 acceptor 1 8 acceptor 6 13 14 15 18 20 21 rings 6 13 14 16 17 19 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 07BA63F200000001 > <PUBCHEM_MMFF94_ENERGY> 84.6522 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.408 > <PUBCHEM_SHAPE_FINGERPRINT> 10382601 240 17837513868105386435 10693767 8 18057585600225253551 10906281 52 18199769032169757468 10967382 1 18410856538291768006 1100329 8 18338797921924809009 11578080 2 16770415074059101563 11680986 33 18124030388897042808 12403259 226 18337387240581394117 12507560 14 18413388726339179206 12553582 1 18410002252654846582 12788726 201 18270126691300392768 13140716 1 18266458711176249762 14022347 108 18335146367143449946 14178342 30 17979056508204863672 14223421 5 17762058043997079858 14790565 3 18338244769003715124 15042514 8 18409446964791667450 15196674 1 18410573950791712773 15442244 35 18267020737732866054 16945 1 18122625221415403526 193761 8 17978228588427608070 19591789 44 18337951190634188055 20028762 73 18201437047455580967 20510252 161 18197775510330481424 20511035 2 17986106546480990804 20600515 1 18342183249834873684 20671657 1 18264213693338146405 20739085 24 18192458310321038025 20905425 154 17765153873599066559 21029758 11 18341890792310165552 21029758 27 18261401052225648884 21267235 1 18410865351496061642 21421861 104 17540259744079172553 21501502 16 17978229692234203213 21524375 3 18408040728095273695 2334 1 18411138026026565639 23366157 5 17681827737618842180 23402539 116 18271797995681163022 23419403 2 16112811390043351307 23558518 356 17612023081217483298 23559900 14 18053655056160159088 266924 87 17978790108368118180 2748010 2 18410575046008373351 283562 15 18195529186399495544 3060560 45 18410846655972687087 3084891 72 18340205185376797042 3178227 256 18335995228990830155 335352 9 18410855473013064127 34934 24 18409725205863199786 350125 39 18337678645590792073 352729 6 18196659703602058847 43471831 8 18048034073688902018 45790113 53 18266188407873809987 589210 1 17978511167210913821 6138700 20 18267024955707918006 7164475 11 17837763800758398719 7364860 26 18053100915459436088 74978 22 18266460008256372796 7832392 63 18267018539099961586 81228 2 18196954187987184440 9709674 26 18051972820491859375 > <PUBCHEM_SHAPE_MULTIPOLES> 385.87 6.45 4.21 0.75 0 0 0 0 0 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 849.902 > <PUBCHEM_SHAPE_VOLUME> 209.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM046412: 1,3,5,7-tetranitronaphthalene
