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 CHEM043166: (1-hydroxyethylene)diphosphonic acid
450416 -OEChem-10101914563D 19 18 0 1 0 0 0 0 0999 V2000 2.1719 0.1712 0.1055 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.2698 0.0255 0.0225 P 0 0 0 0 0 0 0 0 0 0 0 0 0.3789 -1.6346 -0.0373 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0415 -0.6632 -0.9730 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3213 1.6965 -0.4093 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3921 0.5057 -1.5089 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1577 1.0922 0.8378 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5589 -0.0559 1.5363 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5577 -1.4099 0.2875 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4876 -0.2442 -0.3113 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5829 0.5167 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3433 -0.1078 -1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4678 1.5919 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4604 0.3463 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4756 -1.9405 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0204 -0.6206 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1699 2.1659 -0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2231 0.3313 -1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1357 1.0305 0.7973 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 8 2 0 0 0 0 1 10 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 9 2 0 0 0 0 2 11 1 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 450416 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 4 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 1.24 10 0.28 15 0.4 16 0.5 17 0.5 18 0.5 19 0.5 2 1.24 3 -0.68 4 -0.77 5 -0.77 6 -0.77 7 -0.77 8 -0.7 9 -0.7 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 4 5 8 anion 4 2 6 7 9 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 0006DF7000000001 > <PUBCHEM_MMFF94_ENERGY> -51.6495 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.825 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18271522099877486859 12897270 3 18408885122522382021 12932764 1 17675925399774960529 14325111 11 18341056297407348624 14390081 3 17703785903694848753 15775835 57 17894916238833435844 21524375 3 17610629996128668796 23235685 24 18410580552230338801 23235687 12 18187083953413371857 23552423 10 18413112744641724182 3248919 1 18343013406629953437 369184 2 17385719205860699833 5084963 1 18130795538024383240 > <PUBCHEM_SHAPE_MULTIPOLES> 192.99 5.2 1.33 1.1 0.43 0.1 -0.03 -0.59 0.05 0.04 -0.02 -0.11 -0.11 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 337.063 > <PUBCHEM_SHAPE_VOLUME> 127.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM043166: (1-hydroxyethylene)diphosphonic acid