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 CHEM045316: ethyltriphenylfosfonium
73728 -OEChem-10101916173D 41 43 0 0 0 0 0 0 0999 V2000 0.0363 -0.0450 0.6125 P 0 3 0 0 0 0 0 0 0 0 0 0 -0.0091 -0.0760 2.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2884 -1.0527 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6186 -0.6843 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1554 1.6493 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2974 0.4935 2.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7597 -2.1107 0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9093 -0.8158 -1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 2.1698 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8633 -0.7906 -1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5477 -1.0458 1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9714 2.4351 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8059 -2.9067 0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1507 -1.3176 -1.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5802 3.4989 -0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9095 -1.5865 -1.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 -1.5475 0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8210 3.7643 -0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3809 -2.6446 -0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0905 -1.6833 -0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4548 4.2962 -0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1368 -1.0932 2.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8176 0.5338 2.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3124 0.3923 4.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3888 1.5587 2.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1814 -0.0104 2.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3196 -2.3521 1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 -0.5301 -1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3204 1.5804 0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4919 0.0073 -1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3536 -0.9569 2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9715 2.0447 0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1697 -3.7339 0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3857 -1.4224 -2.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5737 3.9156 -0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3522 -1.3872 -2.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5212 -1.8325 1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6971 4.3863 -0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1935 -3.2661 -1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0572 -2.0736 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5720 5.3319 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 7 2 0 0 0 0 3 10 1 0 0 0 0 4 8 2 0 0 0 0 4 11 1 0 0 0 0 5 9 2 0 0 0 0 5 12 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 8 14 1 0 0 0 0 8 28 1 0 0 0 0 9 15 1 0 0 0 0 9 29 1 0 0 0 0 10 16 2 0 0 0 0 10 30 1 0 0 0 0 11 17 2 0 0 0 0 11 31 1 0 0 0 0 12 18 2 0 0 0 0 12 32 1 0 0 0 0 13 19 2 0 0 0 0 13 33 1 0 0 0 0 14 20 2 0 0 0 0 14 34 1 0 0 0 0 15 21 2 0 0 0 0 15 35 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 18 21 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 M CHG 1 1 1 M END > <PUBCHEM_COMPOUND_CID> 73728 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 6 3 2 5 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 0.42 10 -0.15 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 20 -0.15 21 -0.15 27 0.15 28 0.15 29 0.15 3 -0.14 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.14 40 0.15 41 0.15 5 -0.14 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 6 3 7 10 13 16 19 rings 6 4 8 11 14 17 20 rings 6 5 9 12 15 18 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 0001200000000001 > <PUBCHEM_MMFF94_ENERGY> 47.4395 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11101153 10 18336552711825696196 11578080 2 17846771944610552777 116883 192 18341601625294675013 11833330 49 18337099082039374501 12553582 1 18409176523184987442 12617007 42 18196626670992560199 12788726 201 18262521373049010806 133893 2 17976278029299402240 13681431 1 18196931295283833071 14004458 79 18338513032617981054 14817 1 17114033086403213587 14840074 17 17693347329802044544 15502722 9 17833830856102576663 15906896 17 17825970125284292466 17357779 13 17916563406528648975 17980427 26 17039567824036132961 1813 80 18270973434774834414 18915476 22 17614577259703918787 20600515 1 18268132309803474194 20602899 9 17410772458583372250 20671657 53 18338794627717132330 20905425 154 17465061193297792381 21285901 2 17987788606203740895 21304303 282 17542466515487413820 21452121 199 18197197355681025191 21524375 3 17250059017505648856 23419403 2 17272534366263493504 23557571 272 18271797966159613210 23598288 3 17755054958493323382 23728640 28 17975415711604262202 298252 57 17686900514516844848 3052486 1 17904446677248986605 5845 1 13730551532668108876 81228 2 18342458088891556427 9981440 41 17328022071300701280 > <PUBCHEM_SHAPE_MULTIPOLES> 436.02 5.24 4.95 1.96 3.53 6.32 1.35 -6.27 -1.69 -2.46 -1.57 -0.44 -0.44 -0.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 917.879 > <PUBCHEM_SHAPE_VOLUME> 243.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM045316: ethyltriphenylfosfonium
