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 CHEM044590: (1R,2S)-2,6-dimethyl-2,3-dihydro-1H-inden-1-amine
67140611 -OEChem-10101915523D 27 28 0 1 0 0 0 0 0999 V2000 -1.6787 2.1875 0.4024 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2665 -0.2275 0.2882 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4170 0.9349 -0.2918 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4811 -1.5171 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0284 0.3816 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 -1.0128 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6887 -0.2580 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1855 1.0510 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0898 -1.7594 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3608 0.3070 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3134 -1.0878 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6823 1.0005 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3172 -0.1297 1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6152 1.0580 -1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 -1.9027 -1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6682 -2.2908 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6965 -0.3479 -1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2315 0.6538 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2388 -1.1104 0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2197 2.1278 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0552 -2.8390 0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1370 2.9372 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6579 2.4457 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2325 -1.6616 0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0677 1.0351 -1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5996 2.0251 0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4112 0.4834 0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 10 2 0 0 0 0 8 20 1 0 0 0 0 9 11 2 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 67140611 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.99 10 -0.14 11 -0.15 12 0.14 20 0.15 21 0.15 22 0.36 23 0.36 24 0.15 3 0.41 4 0.14 5 -0.14 6 -0.14 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 cation 1 1 donor 5 2 3 4 5 6 rings 6 5 6 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 04007C0300000001 > <PUBCHEM_MMFF94_ENERGY> 28.7823 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.379 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18337105674798538044 10967382 1 18410292548834727406 11132069 177 18339639057210691896 11471102 20 18409161108826313519 12897270 3 18410856589704586671 12932764 1 17203314603088865412 13380535 76 18408885165614869394 14144814 61 18410294687733735201 14325111 11 18410292480141806348 14576447 43 18056742446710760527 14614273 12 18187355511083951045 15775835 57 18343305889576143314 16945 1 18410017658048214730 17846911 113 18339071696241591592 17990270 104 18196091032335571862 193761 8 18050004393977350758 19973954 147 18267305335150742384 20201158 50 18335137613525210523 20510252 161 18272373048752477129 20645477 70 18338228268087192527 20871998 184 18128825316087763199 21040471 1 18338518543203400862 21501502 16 18266741289975411905 23235685 24 18335976562292723924 2334 1 17689718983593572188 23402539 116 18342446084362830460 23402655 69 18339910559795509709 23463225 33 18261387824248324306 23552423 10 18262238794212931498 23559900 14 18198910391541668396 25610 137 18409732876373954057 2748010 2 18265333893622277558 3312278 4 18335985375708248051 353137 74 18335414656232698345 369184 2 18412543210503256187 5084963 1 18201999880710804355 528886 8 18338512048965104986 53812653 166 18270395109233632360 7364860 26 18341894035590820150 > <PUBCHEM_SHAPE_MULTIPOLES> 241.97 5.05 1.85 0.65 0.22 0.09 0 0.8 -0.15 -0.04 0.14 -0.05 0.02 -0.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 513.915 > <PUBCHEM_SHAPE_VOLUME> 138.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM044590: (1R,2S)-2,6-dimethyl-2,3-dihydro-1H-inden-1-amine