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Showing metabocard for Phosphite (HMDB0001443)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:15:42 UTC
HMDB IDHMDB0001443
Secondary Accession Numbers
  • HMDB01443
Metabolite Identification
Common NamePhosphite
DescriptionThe phosphite ion (PO3) is a polyatomic ion with a phosphorus central atom. Its geometry is tetrahedral. Many phosphite salts, such as ammonium phosphite, are highly water soluble. Also organophosphorus compounds with the formula P(OR)3. The conjugate acid of the phosphite anion is phosphorous acid (H3PO3). Other names for this acid are orthophosphorous acid and dihydroxyphosphine oxide. H3PO3 is also sometimes referred to as phosphorus trihydroxide and trihydroxyphosphine, though these names are misleading. Phosphorous acid is a diprotic acid, since the hydrogen bonded directly to the central phosphorus atom is not ionizable. Thus, a more logical chemical formula for phosphorous acid is HPO(OH)2, since three hydroxy groups are not actually present on the acid. The acid can be synthesized hy treatment of a carboxylic acid, alcohol, or most practically water, with phosphorus tribromide or more commonly phosphorus trichloride.
Structure
Data?1676999742
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001443 (Phosphite)

  Mrv1652305171803052D          

  4  3  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
M  END
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3D MOL for HMDB0001443 (Phosphite)

HMDB0001443
     RDKit          3D
Phosphite
  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2470    1.4825   -0.3496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268   -0.1869   -0.4023 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -0.7446    0.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415   -1.1714   -0.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572    1.8500    0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192   -0.5293   -0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.7002   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  1  5  1  0
  3  6  1  0
  4  7  1  0
M  END
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3D SDF for HMDB0001443 (Phosphite)

  Mrv1652305171803052D          

  4  3  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001443

> <DATABASE_NAME>
hmdb

> <SMILES>
OP(O)O

> <INCHI_IDENTIFIER>
InChI=1S/H3O3P/c1-4(2)3/h1-3H

> <INCHI_KEY>
OJMIONKXNSYLSR-UHFFFAOYSA-N

> <FORMULA>
H3O3P

> <MOLECULAR_WEIGHT>
81.995

> <EXACT_MASS>
81.981980955

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
5.173336955190813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phosphorous acid

> <JCHEM_LOGP>
-1.2777999999999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.923573681462763

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.923573681462763

> <JCHEM_PKA_STRONGEST_BASIC>
-1.038955299765215

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
14.529800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
phosphorous acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0001443 (Phosphite)

HMDB0001443
     RDKit          3D
Phosphite
  7  6  0  0  0  0  0  0  0  0999 V2000
    0.2470    1.4825   -0.3496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268   -0.1869   -0.4023 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -0.7446    0.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415   -1.1714   -0.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572    1.8500    0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192   -0.5293   -0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.7002   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  1  5  1  0
  3  6  1  0
  4  7  1  0
M  END
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PDB for HMDB0001443 (Phosphite)

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  P   UNK     0       1.540   0.000   0.000  0.00  0.00           P+0
HETATM    2  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0001443 (Phosphite)

COMPND    HMDB0001443
HETATM    1  O1  UNL     1       0.247   1.483  -0.350  1.00  0.00           O  
HETATM    2  P1  UNL     1      -0.027  -0.187  -0.402  1.00  0.00           P  
HETATM    3  O2  UNL     1      -1.428  -0.745   0.377  1.00  0.00           O  
HETATM    4  O3  UNL     1       1.342  -1.171  -0.253  1.00  0.00           O  
HETATM    5  H1  UNL     1      -0.057   1.850   0.523  1.00  0.00           H  
HETATM    6  H2  UNL     1      -2.219  -0.529  -0.203  1.00  0.00           H  
HETATM    7  H3  UNL     1       2.143  -0.700  -0.535  1.00  0.00           H  
CONECT    1    2    5
CONECT    2    3    4
CONECT    3    6
CONECT    4    7
END
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SMILES for HMDB0001443 (Phosphite)

OP(O)O
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INCHI for HMDB0001443 (Phosphite)

InChI=1S/H3O3P/c1-4(2)3/h1-3H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[p(OH)3]ChEBI
H3PO3ChEBI
p(OH)3ChEBI
Phosphorige saeureChEBI
PhosphiteChEBI
Phosphorus trihydroxideMeSH, HMDB
Phosphonic acidMeSH, HMDB
Dihydroxyphosphine oxideMeSH, HMDB
Chemical FormulaH3O3P
Average Molecular Weight81.995
Monoisotopic Molecular Weight81.981980955
IUPAC Namephosphorous acid
Traditional Namephosphorous acid
CAS Registry Number14901-63-4
SMILES
OP(O)O
InChI Identifier
InChI=1S/H3O3P/c1-4(2)3/h1-3H
InChI KeyOJMIONKXNSYLSR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as non-metal phosphites. These are inorganic non-metallic compounds containing a phosphite as its largest oxoanion.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassNon-metal oxoanionic compounds
Sub ClassNon-metal phosphites
Direct ParentNon-metal phosphites
Alternative ParentsNot Available
Substituents
  • Non-metal phosphite
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.3ChemAxon
pKa (Strongest Acidic)17.92ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity14.53 m³·mol⁻¹ChemAxon
Polarizability5.17 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID97036
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPhosphite ester
METLIN IDNot Available
PubChem Compound107909
PDB IDNot Available
ChEBI ID36361
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General ReferencesNot Available

Enzymes

Enzyme Details
1. Glutathione synthetase
General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
GSS
Uniprot ID:
P48637
Molecular weight:
52384.325