Showing metabocard for phosphinate (MMDBc0054720)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-06 16:40:16 UTC
Update Date2024-10-13 08:12:44 UTC
Metabolite IDMMDBc0054720
Metabolite Identification
Common Namephosphinate
DescriptionHypophosphite, also known as dioxidophosphate, belongs to the class of inorganic compounds known as non-metal hypophosphites. These are inorganic non-metallic compounds containing a hypophosphite as its largest oxoanion. Hypophosphite is an extremely strong acidic compound (based on its pKa). A monovalent inorganic anion obtained by deprotonation of hydroxyphosphanone.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb448ea428>


  Mrv0541 02231217232D          

  3  2  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
M  CHG  1   1  -1
M  END
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3D MOL for #<Metabolite:0x00007fdb448ea428>

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3D SDF for #<Metabolite:0x00007fdb448ea428>

  Mrv0541 02231217232D          

  3  2  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
M  CHG  1   1  -1
M  END
> <DATABASE_ID>
MMDBc0054720

> <DATABASE_NAME>
MIME

> <SMILES>
[O-]P=O

> <INCHI_IDENTIFIER>
InChI=1S/HO2P/c1-3-2/h(H,1,2)/p-1

> <INCHI_KEY>
GQZXNSPRSGFJLY-UHFFFAOYSA-M

> <FORMULA>
O2P

> <MOLECULAR_WEIGHT>
62.9726

> <EXACT_MASS>
62.963590756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
3.239829320703744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phosphinate

> <JCHEM_LOGP>
-0.5875999999999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.067187441773435

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
8.0858

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
hypophosphite

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb448ea428>
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PDB for #<Metabolite:0x00007fdb448ea428>
HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O-1
HETATM    2  P   UNK     0       3.644  -2.104   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0       4.977  -1.334   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END

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3D PDB for #<Metabolite:0x00007fdb448ea428>
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SMILES for #<Metabolite:0x00007fdb448ea428>
[O-]P=O
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INCHI for #<Metabolite:0x00007fdb448ea428>
InChI=1S/HO2P/c1-3-2/h(H,1,2)/p-1
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Synonyms
ValueSource
[PO2](-)ChEBI
DioxidophosphateChEBI
Phosphorus oxide anionChEBI
PO2(-)ChEBI
Dioxidophosphoric acidGenerator
Dioxidophosphoric acid(1-)Generator
Molecular FormulaO2P
Average Mass62.9726
Monoisotopic Mass62.963590756
IUPAC Namephosphinate
Traditional Namehypophosphite
CAS Registry NumberNot Available
SMILES
[O-]P=O
InChI Identifier
InChI=1S/HO2P/c1-3-2/h(H,1,2)/p-1
InChI KeyGQZXNSPRSGFJLY-UHFFFAOYSA-M