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 CHEM044702: (1E)-N-hydroxy-1-(naphthalen-1-yl)ethanimine
9569633 -OEChem-10101915563D 25 26 0 0 0 0 0 0 0999 V2000 3.8918 0.9950 0.6669 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6523 0.4082 0.9286 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5010 0.1632 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7281 -0.5358 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7010 -0.5621 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5122 1.5667 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6934 -1.9564 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7171 -1.9394 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9301 0.1892 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0049 0.0881 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5135 -2.6438 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7158 2.2709 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9226 1.5835 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 0.3728 -1.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6229 -2.5195 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4071 2.1430 -0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6484 -2.4974 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8851 -0.3274 0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5190 -3.7293 0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7109 3.3564 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8593 2.1323 0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7717 1.4467 -1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5397 -0.1697 -1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9089 0.0478 -2.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2222 1.1628 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 11 2 0 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9569633 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 4 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.34 10 0.3 11 -0.15 12 -0.15 13 -0.15 14 0.06 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.51 20 0.15 21 0.15 25 0.4 5 0.09 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 anion 1 2 acceptor 6 3 4 5 7 8 11 rings 6 3 4 6 9 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 0092056100000001 > <PUBCHEM_MMFF94_ENERGY> 49.6643 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.324 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18050566244498512583 10967382 1 18338237038177762853 11132069 177 18411420630780291169 12423570 1 8186128617397927741 12716758 59 18341060656915341670 13140716 1 18121787398367003123 13380535 76 18338792317129910331 13538477 17 18041563662549691166 13764800 53 18336559264869389505 14420673 8 18193259808029116602 14614273 12 18261664888035269837 14648413 74 17616253581228625337 15669948 3 18263928898509347806 15775835 57 18340768156646715032 16945 1 18409736191914659303 17804303 29 18266177232580220458 17846911 113 18411693288136473673 18186145 218 18059866008393499192 193761 8 18266178318906389331 20510252 161 18342460386567041880 20645476 183 17822869661439551830 20871998 184 18270965781295827535 21501502 16 18050569547723722585 21524375 3 18338798892703786991 22802520 49 18129682827862211494 2334 1 17762060239099862397 23402539 116 18127114480437597647 23419403 2 16838786018868251859 23493267 7 17677354726241593251 23552423 10 17903362502917477087 23557571 272 18127422369795221484 23559900 14 18271818895962508622 2748010 2 18192724353753995423 305870 269 18263638459724978250 3071541 158 17470456127113555439 3071541 236 18260543463363101619 43471831 8 18334856082751238283 53812653 166 18343580729044874129 53812653 8 18261408774555364964 6333449 129 18341326773036111297 7364860 26 17909828730304873895 77492 1 17531527693514735692 81228 2 18267592496822778947 > <PUBCHEM_SHAPE_MULTIPOLES> 277.26 4.65 2.55 0.86 2.32 1.04 0.16 -2.46 -0.34 -1.14 -0.07 0.69 -0.15 0.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 601.508 > <PUBCHEM_SHAPE_VOLUME> 153.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM044702: (1E)-N-hydroxy-1-(naphthalen-1-yl)ethanimine