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 CHEM044152: 1,1,3,3,5-Pentamethylindan
66469 -OEChem-10101915333D 34 35 0 0 0 0 0 0 0999 V2000 -1.0045 -1.4573 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6368 0.9865 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1265 -0.4428 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 -0.5632 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 0.7945 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9194 -2.5563 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2249 -2.0991 -1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0972 1.9950 1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1389 1.4329 -1.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5468 -0.9487 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8411 1.7789 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 0.0384 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1826 1.3941 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9731 -0.3530 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3203 -0.4896 1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0793 -0.6908 -0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1266 -3.2782 0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 -2.1393 2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8630 -3.1097 1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2555 -1.3601 -2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4162 -2.7987 -1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1664 -2.6589 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7087 1.7400 2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7529 3.0094 0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1908 2.0222 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7708 2.4355 -1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8060 0.7672 -2.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2338 1.4655 -1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8160 -2.0005 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5791 2.8318 -0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9524 2.1615 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5935 0.3894 0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1325 -1.3099 0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3180 -0.4440 -1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 2 0 0 0 0 10 29 1 0 0 0 0 11 13 2 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 66469 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 0.14 10 -0.15 11 -0.15 12 -0.14 13 -0.15 14 0.14 2 0.14 29 0.15 30 0.15 31 0.15 4 -0.14 5 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 3 1 6 7 hydrophobe 3 2 8 9 hydrophobe 5 1 2 3 4 5 rings 6 4 5 10 11 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> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 000103A500000001 > <PUBCHEM_MMFF94_ENERGY> 51.1529 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.375 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18046619006465888317 11206711 2 18264768929587657526 12138202 97 18410849932742785110 12423570 1 8347576773346807919 13024252 1 16081089285686593857 13140716 1 18122067764836294378 13380535 76 18340488863455446214 14614273 12 18118675749889639356 14713566 1 18272072882098777155 14817 1 9433211877106607575 15001771 113 18047762781815574664 15076042 46 18341625857315516609 15309172 13 18264216811294193913 15775835 57 18188209788642633981 16945 1 18341059591589196939 193761 8 18194123146981901664 20525323 117 18268424805802792336 20645476 183 17750255633240709686 20871998 184 18272379710141153990 21501502 16 18266744756394042228 21524375 3 18267868289652578985 2334 1 17762060243115508242 23402539 116 18059563677213848517 23419403 2 16323638385241021333 23552423 10 18045220689784387140 23559900 14 18341337696303808454 241688 4 15743589402631116883 25 1 17974276630458781469 2748010 2 18194973941253367254 430814 3 17771911528272252041 5084963 1 18261114084048927149 528886 8 18268427927954204128 63268167 104 18266170626297812600 6333449 129 18341891874915827908 69090 78 18343858922597829743 81228 2 18192705859413757401 8809292 202 18334861670666934802 > <PUBCHEM_SHAPE_MULTIPOLES> 288.11 4.16 2.57 1.06 4.07 0.68 0.15 -0.68 0.09 -1.39 -0.23 -0.72 0.14 -0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 611.08 > <PUBCHEM_SHAPE_VOLUME> 158.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM044152: 1,1,3,3,5-Pentamethylindan
