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 CHEM007912: 5,12-Naphthacene-quinone
14160 -OEChem-10091909173D 30 33 0 0 0 0 0 0 0999 V2000 1.1106 -2.6711 0.0066 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1108 2.6713 0.0096 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1634 -0.6967 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1634 0.6969 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3832 -0.6980 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3832 0.6981 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6014 -0.7068 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6016 0.7070 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1099 -1.4463 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 1.4466 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3771 -1.3957 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3771 1.3959 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5965 -1.3965 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5967 1.3963 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8270 -1.3934 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8272 1.3933 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8037 -0.6970 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8037 0.6965 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0351 -0.6959 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0352 0.6954 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3805 -2.4844 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3806 2.4846 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6233 -2.4829 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6238 2.4827 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8510 -2.4813 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8516 2.4811 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7447 -1.2394 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7448 1.2388 -0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9753 -1.2395 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9756 1.2389 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 11 2 0 0 0 0 4 10 1 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 13 2 0 0 0 0 6 10 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 15 2 0 0 0 0 8 12 1 0 0 0 0 8 16 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 13 23 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 0 0 0 0 15 19 1 0 0 0 0 15 25 1 0 0 0 0 16 20 1 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 20 2 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14160 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.57 10 0.4 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 2 -0.57 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 0.09 30 0.15 4 0.09 5 0.09 6 0.09 9 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 6 3 4 5 6 9 10 rings 6 3 4 7 8 11 12 rings 6 5 6 13 14 17 18 rings 6 7 8 15 16 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 0000375000000001 > <PUBCHEM_MMFF94_ENERGY> 63.1604 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.514 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18411693301074155423 10411042 1 17762338016068637494 10616163 171 18339644554922370239 10967382 1 18410856564203938114 11471102 20 18410853265463183661 11578080 2 16879899739053361367 11806522 49 18410293622629318485 12011746 2 18409730655469706430 12107183 9 17690844458382938833 12236239 1 17846780702180204515 13140716 1 18266744769225930547 138480 1 17762055441400840555 13862211 1 18410569582926368074 14341114 176 18410300224379161387 14790565 3 18410300232763926244 15196674 1 18410573989467517452 15536298 74 18341895194640646144 1601671 61 18411982438172152440 16945 1 18410570691159448469 1813 80 17167864162129270316 18522853 276 18413671309454498937 19591789 44 18411136909620321126 200 152 18131067143393023011 20028762 73 18130219466672593119 20645477 70 18342176626863233270 21267235 1 18411427197616637558 21279426 13 18266177236220644653 21421861 104 17752763528647217970 21452121 103 18271232915956862512 21709351 56 18408598180305602525 221490 88 18263932201249605651 23402539 116 18343857827212442366 23559900 14 18341608252466421784 2871803 45 18335417945908654230 3004659 81 18260551096263544694 335352 9 18410855421515680575 34797466 226 16558753463557604872 34934 24 18338230471325852039 350125 39 18411140238715854185 3545911 37 18411702084107923093 3680242 22 18262516975134349666 3886686 26 16821334111120099546 4072396 5 18335969892562181794 4214541 1 18410575063605350597 474 4 17967818283576541932 4990 188 18059864947736784118 5104073 3 18410856559729461331 537710 114 18410859867281838580 6138700 20 18337956688931331422 69090 78 18341610434051111271 77779 3 18410575089121563525 9709674 26 18410580591138797703 9981440 41 17328861509399840920 > <PUBCHEM_SHAPE_MULTIPOLES> 399.85 10.13 2.2 0.61 2.26 0 0 0 0.03 -0.51 0 0.01 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 921.404 > <PUBCHEM_SHAPE_VOLUME> 204.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM007912: 5,12-Naphthacene-quinone
