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 CHEM045825: Diphenylphosphinic acid
15567 -OEChem-10101916423D 26 27 0 0 0 0 0 0 0999 V2000 0.0142 1.3277 0.2865 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 1.6746 1.8807 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0530 2.6207 -0.4995 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4305 0.3460 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4443 0.2969 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0258 -0.3197 1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6196 -0.8150 0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9767 0.2370 -1.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3768 0.6098 -0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1670 -1.0944 0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7427 -1.6248 0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1180 -0.5378 -1.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4999 -0.2001 -1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7131 -1.2035 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6828 -1.3173 -0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6133 -0.2530 2.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8976 -1.0610 1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5172 0.7507 -2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2433 1.4756 -1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 -1.6141 1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8859 -2.4940 1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5429 -0.6234 -2.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2319 0.0389 -1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7552 2.1681 2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6013 -1.8072 -0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5574 -1.9478 -0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 24 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15567 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 1.25 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 -0.77 20 0.15 21 0.15 22 0.15 23 0.15 24 0.5 25 0.15 26 0.15 3 -0.7 4 -0.14 5 -0.14 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 4 6 8 10 12 14 rings 6 5 7 9 11 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 00003CCF00000001 > <PUBCHEM_MMFF94_ENERGY> 21.5911 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 14779531397281092567 10618630 7 18202567241780339446 11127187 94 17967811635326130167 11578080 2 18201706345424586536 11640471 11 11674869039517360627 12077114 3 12967137073008642547 12251169 10 13614519675240822247 12491281 212 12396306967058860612 12553582 1 18412268328285767546 12707595 3 18341608247944289167 12892183 10 14261352453045528966 13296908 3 18343293769146889389 13705890 14 17894348886923664566 15276787 5 14117524220297993622 15375462 189 18201164333520147794 15906896 17 17979360759208853217 16945 1 18261959668514623704 17834072 14 18041543781425672544 18186145 218 15864073148026302664 18522851 268 17240769509607508343 19107657 9 11097855159671646702 19765921 60 11458413657419871469 200 152 18187647981588337262 20361792 2 18272646861544142941 20645477 70 18269826674649139887 20671657 53 18259985951006724886 20711985 344 18194109729504199049 20871999 31 17822285765299587895 21524375 3 8357960204313475920 21713013 43 17821451282971462671 21731516 1 18201999932223843081 22169311 14 14189582922432384631 22802520 49 17167861967511614893 23402539 116 18340774758602312086 23419403 2 14656439824551799323 23559900 14 18041544859594241666 3082319 5 17022899029969039199 3323516 105 17895761819262751323 4028521 119 14779541284000389111 449060 23 18130238076997098294 465052 167 18199196251358371519 5262128 65 16732711548905378438 81228 2 18056194670190999984 83771 10 18343869921834955907 94968 8 18337390551394602343 > <PUBCHEM_SHAPE_MULTIPOLES> 300.8 6.58 1.82 1.43 0.15 0.73 0.12 -3.79 -1.9 0.41 0.31 -0.46 0.17 -0.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 626.205 > <PUBCHEM_SHAPE_VOLUME> 170.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM045825: Diphenylphosphinic acid
