Showing metabocard for phosphite (MMDBc0054636)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:21:55 UTC
Update Date2022-08-12 20:09:02 UTC
Metabolite IDMMDBc0054636
Metabolite Identification
Common Namephosphite
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb052a8478>


  Mrv0541 02231219082D          

  4  3  0  0  0  0            999 V2000
   12.9516  -13.3592    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.7766  -13.3592    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.1891  -14.0736    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.1891  -12.6447    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
M  CHG  3   1  -1   3  -1   4  -1
M  END
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3D MOL for #<Metabolite:0x00007fdb052a8478>

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3D SDF for #<Metabolite:0x00007fdb052a8478>

  Mrv0541 02231219082D          

  4  3  0  0  0  0            999 V2000
   12.9516  -13.3592    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.7766  -13.3592    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.1891  -14.0736    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.1891  -12.6447    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
M  CHG  3   1  -1   3  -1   4  -1
M  END
> <DATABASE_ID>
MMDBc0054636

> <DATABASE_NAME>
MIME

> <SMILES>
[O-]P([O-])[O-]

> <INCHI_IDENTIFIER>
InChI=1S/O3P/c1-4(2)3/q-3

> <INCHI_KEY>
AQSJGOWTSHOLKH-UHFFFAOYSA-N

> <FORMULA>
O3P

> <MOLECULAR_WEIGHT>
78.972

> <EXACT_MASS>
78.958505378

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
4.1743607553641064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phosphite

> <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>
69.17999999999999

> <JCHEM_REFRACTIVITY>
11.1647

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
phosphite

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb052a8478>
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PDB for #<Metabolite:0x00007fdb052a8478>
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      24.176 -24.937   0.000  0.00  0.00           O-1
HETATM    2  P   UNK     0      25.716 -24.937   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0      26.486 -26.271   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0      26.486 -23.603   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END

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3D PDB for #<Metabolite:0x00007fdb052a8478>
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SMILES for #<Metabolite:0x00007fdb052a8478>
[O-]P([O-])[O-]
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INCHI for #<Metabolite:0x00007fdb052a8478>
InChI=1S/O3P/c1-4(2)3/q-3
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Synonyms
ValueSource
[PO3](3-)ChEBI
PhosphitChEBI
PHOSPHITE ionChEBI
PO3(3-)ChEBI
HyopophosphiteHMDB
Hypophosphorous acidHMDB
OrthophosphiteHMDB
PhosphinateHMDB
Phosphinic acidHMDB
Phosphite ionsHMDB
TrioxidophosphateHMDB
TrioxophosphateHMDB
Molecular FormulaO3P
Average Mass78.972
Monoisotopic Mass78.958505378
IUPAC Namephosphite
Traditional Namephosphite
CAS Registry NumberNot Available
SMILES
[O-]P([O-])[O-]
InChI Identifier
InChI=1S/O3P/c1-4(2)3/q-3
InChI KeyAQSJGOWTSHOLKH-UHFFFAOYSA-N