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 CHEM044412: (2-ethoxy-1-methyl-2-oxoethyl)triphenylphosphonium
87674 -OEChem-10101915453D 50 52 0 1 0 0 0 0 0999 V2000 -0.4030 -0.0754 0.0932 P 0 3 0 0 0 0 0 0 0 0 0 0 3.1422 0.1097 1.9085 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5101 0.2533 -0.3051 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8369 -0.0057 1.4260 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0250 -1.4414 -0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3228 1.4641 -0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9848 -0.3092 0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5209 1.1381 2.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2421 0.1302 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3410 -1.4260 -2.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0757 2.5488 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0686 -0.9486 2.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 -2.5220 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4928 1.5799 -1.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1341 0.1481 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 -2.5012 -3.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0123 3.7604 -1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3138 -1.1323 2.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 -3.5972 -1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5563 2.7915 -2.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3792 -0.0355 0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6977 -3.5867 -2.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1963 3.8819 -2.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4689 -0.6758 2.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5149 0.2466 1.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3784 0.2044 2.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8111 -0.9442 1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7518 2.1068 1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 1.1636 2.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1327 1.0659 3.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 -0.6132 -2.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 2.4898 0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1949 -1.3377 2.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0033 -2.5731 0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1070 0.7654 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0884 0.6201 -0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2968 -2.4979 -4.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5923 4.6117 -0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3847 -1.6363 3.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6034 -4.4453 -0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1951 2.8879 -3.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2795 0.3131 0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9570 -4.4256 -3.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1447 4.8261 -2.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4387 -0.8215 2.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7908 -0.5745 0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6563 1.2022 1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4367 0.3070 2.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1011 1.0089 3.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2339 -0.7385 3.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 2 25 1 0 0 0 0 3 9 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 27 1 0 0 0 0 5 10 2 0 0 0 0 5 13 1 0 0 0 0 6 11 2 0 0 0 0 6 14 1 0 0 0 0 7 12 2 0 0 0 0 7 15 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 0 0 0 0 11 17 1 0 0 0 0 11 32 1 0 0 0 0 12 18 1 0 0 0 0 12 33 1 0 0 0 0 13 19 2 0 0 0 0 13 34 1 0 0 0 0 14 20 2 0 0 0 0 14 35 1 0 0 0 0 15 21 2 0 0 0 0 15 36 1 0 0 0 0 16 22 2 0 0 0 0 16 37 1 0 0 0 0 17 23 2 0 0 0 0 17 38 1 0 0 0 0 18 24 2 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M CHG 1 1 1 M END > <PUBCHEM_COMPOUND_CID> 87674 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 14 12 1 5 4 15 11 8 17 10 2 6 21 20 18 19 16 7 9 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 39 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 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 3 -0.57 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 0.06 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.14 6 -0.14 7 -0.14 9 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 3 acceptor 6 5 10 13 16 19 22 rings 6 6 11 14 17 20 23 rings 6 7 12 15 18 21 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0001567A00000003 > <PUBCHEM_MMFF94_ENERGY> 58.886 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.298 > <PUBCHEM_SHAPE_FINGERPRINT> 11578080 2 17695941858698590656 11582403 64 16677747877714331104 12082328 90 17677881355134036890 12156800 1 17127627705935723654 12422481 6 18339923710384177954 13681431 1 17905934410959760679 14022347 108 17608403188824117825 14028597 1 16537638725725370008 14817 1 14463508360269793742 14863182 85 17843992384022126443 15219462 58 17680694930940604594 15238133 3 16734693866277993521 15775530 1 17906172854126363060 15878777 1 15400275942011752478 17980427 23 18266739263336449803 17980427 26 17102289507713205572 20600515 1 17313382271486947311 229495 10 17486470630363426365 23419403 2 17767689360344767678 23557571 272 18044107756399616005 25222932 49 12266737484517088186 298252 57 17330319397577845725 3052486 1 17318188125417625885 394222 165 17540850559691427737 469060 322 18192404541688554814 497634 4 17412997132064384520 5080951 261 17341488100024000418 550186 7 18116421541242593344 57527452 28 17629736080840282231 59755656 520 17346588699883780522 68419 9 17332245810584497421 81228 2 17900279506731363145 9925002 15 17838043067826169116 9981440 41 17480819132064940656 > <PUBCHEM_SHAPE_MULTIPOLES> 527.18 6.09 4.32 3.72 1.76 1.11 -0.29 -0.69 8.81 0.35 -5.55 1.35 -0.8 1.65 > <PUBCHEM_SHAPE_SELFOVERLAP> 1106.308 > <PUBCHEM_SHAPE_VOLUME> 294.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM044412: (2-ethoxy-1-methyl-2-oxoethyl)triphenylphosphonium
