Showing metabocard for Phosphonate (MMDBc0030156)

Xenobiotic
Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-11-17 23:56:09 UTC
Update Date2024-10-17 08:26:17 UTC
Metabolite IDMMDBc0030156
Metabolite Identification
Common NamePhosphonate
DescriptionPhosphonates are one of the three sources of phosphate intake in biological cells (The other two being inorganic phosphate and organophosphate)
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f2e284e7f20>

Structure #1
  Mrv0541 02241207192D          

  4  3  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f2e284e7f20>

HMDB0254505
     RDKit          3D
Metaphosphoric acid
  5  4  0  0  0  0  0  0  0  0999 V2000
   -1.5072   -1.1078   -0.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716    0.0009   -0.0143 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9170    1.4549    0.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294   -0.4314    0.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665    0.0834   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
M  END
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3D SDF for #<Metabolite:0x00007f2e284e7f20>

Structure #1
  Mrv0541 02241207192D          

  4  3  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030156

> <DATABASE_NAME>
MIME

> <SMILES>
OP(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/HO3P/c1-4(2)3/h(H,1,2,3)

> <INCHI_KEY>
UEZVMMHDMIWARA-UHFFFAOYSA-N

> <FORMULA>
HO3P

> <MOLECULAR_WEIGHT>
79.9799

> <EXACT_MASS>
79.96633041

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
4.289112339529514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oxophosphinic acid

> <JCHEM_LOGP>
-0.9081999999999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.91820936621187

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
12.2864

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
oxophosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f2e284e7f20>

HMDB0254505
     RDKit          3D
Metaphosphoric acid
  5  4  0  0  0  0  0  0  0  0999 V2000
   -1.5072   -1.1078   -0.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716    0.0009   -0.0143 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9170    1.4549    0.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294   -0.4314    0.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665    0.0834   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
M  END
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PDB for #<Metabolite:0x00007f2e284e7f20>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -0.770  -1.334   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -0.770   1.334   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    4  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
CONECT    1    4                                                            
CONECT    2    4                                                            
CONECT    3    4                                                            
CONECT    4    1    2    3                                                  
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for #<Metabolite:0x00007f2e284e7f20>

COMPND    HMDB0254505
HETATM    1  O1  UNL     1      -1.507  -1.108  -0.082  1.00  0.00           O  
HETATM    2  P1  UNL     1      -0.472   0.001  -0.014  1.00  0.00           P  
HETATM    3  O2  UNL     1      -0.917   1.455   0.041  1.00  0.00           O  
HETATM    4  O3  UNL     1       1.129  -0.431   0.301  1.00  0.00           O  
HETATM    5  H1  UNL     1       1.767   0.083  -0.245  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4
CONECT    4    5
END
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SMILES for #<Metabolite:0x00007f2e284e7f20>

OP(=O)=O
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INCHI for #<Metabolite:0x00007f2e284e7f20>

InChI=1S/HO3P/c1-4(2)3/h(H,1,2,3)
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Synonyms
ValueSource
OxophosphinateGenerator
Phosphenic acidMeSH
Metaphosphoric acidMeSH
Phosphonic acidGenerator
Molecular FormulaHO3P
Average Mass79.9799
Monoisotopic Mass79.96633041
IUPAC Nameoxophosphinic acid
Traditional Nameoxophosphinic acid
CAS Registry Number13598-36-2
SMILES
OP(=O)=O
InChI Identifier
InChI=1S/HO3P/c1-4(2)3/h(H,1,2,3)
InChI KeyUEZVMMHDMIWARA-UHFFFAOYSA-N