Showing metabocard for Phosphate (MMDBc0029650)

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Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:36:07 UTC
Update Date2024-10-11 00:22:09 UTC
Metabolite IDMMDBc0029650
Metabolite Identification
Common NamePhosphate
DescriptionPhosphate is an inorganic chemical, is a salt of phosphoric acid. In organic chemistry, a phosphate, or organophosphate, is an ester of phosphoric acid. Organic phosphates are important in biochemistry and biogeochemistry or ecology. Phosphate (Pi) is an essential component of life. Phosphates are most commonly found in the form of adenosine phosphates, (AMP, ADP and ATP) and in DNA and RNA and can be released by the hydrolysis of ATP or ADP. Similar reactions exist for the other nucleoside diphosphates and triphosphates. Phosphoanhydride bonds in ADP and ATP, or other nucleoside diphosphates and triphosphates, contain high amounts of energy which give them their vital role in all living organisms. They are generally referred to as high energy phosphate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb4c176388>


  Mrv1652305221920542D          

  5  4  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  5  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
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  2  0  0  0  0
M  CHG  3   1  -1   2  -1   3  -1
M  END
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3D MOL for #<Metabolite:0x00007fdb4c176388>

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3D SDF for #<Metabolite:0x00007fdb4c176388>

  Mrv1652305221920542D          

  5  4  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  5  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
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  2  0  0  0  0
M  CHG  3   1  -1   2  -1   3  -1
M  END
> <DATABASE_ID>
MMDBc0029650

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3

> <INCHI_KEY>
NBIIXXVUZAFLBC-UHFFFAOYSA-K

> <FORMULA>
O4P

> <MOLECULAR_WEIGHT>
94.9714

> <EXACT_MASS>
94.95342

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
4.932162910070488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phosphate

> <JCHEM_LOGP>
-1.0201038226666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.951626889535468

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7961261340181292

> <JCHEM_POLAR_SURFACE_AREA>
86.25

> <JCHEM_REFRACTIVITY>
11.2868

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb4c176388>
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PDB for #<Metabolite:0x00007fdb4c176388>
HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O-1
HETATM    2  O   UNK     0      -0.000  -1.540   0.000  0.00  0.00           O-1
HETATM    3  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    5                                                            
CONECT    4    5                                                            
CONECT    5    1    2    3    4                                             
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END

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3D PDB for #<Metabolite:0x00007fdb4c176388>
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SMILES for #<Metabolite:0x00007fdb4c176388>
[O-]P([O-])([O-])=O
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INCHI for #<Metabolite:0x00007fdb4c176388>
InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
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Synonyms
ValueSource
[PO4](3-)ChEBI
OrthophosphateChEBI
PhosphateChEBI
PO4(3-)ChEBI
Orthophosphoric acidGenerator
Phosphoric acidGenerator
Phosphoric acid ionGenerator
Phosphates, inorganicMeSH
PhosphatesMeSH
Inorganic phosphatesMeSH
PHOSPHATE ionChEBI
NFB OrthophosphateHMDB
O-Phosphoric acidHMDB
ortho-PhosphateHMDB
Orthophosphate (PO43-)HMDB
Orthophosphate(3-)HMDB
Phosphate (PO43-)HMDB
Phosphate anion(3-)HMDB
Phosphate ion (PO43-)HMDB
Phosphate ion(3-)HMDB
Phosphate trianionHMDB
Phosphate(3-)HMDB
Phosphoric acid ion(3-)HMDB
PiHMDB
Molecular FormulaO4P
Average Mass94.9714
Monoisotopic Mass94.95342
IUPAC Namephosphate
Traditional Namephosphate
CAS Registry Number14265-44-2
SMILES
[O-]P([O-])([O-])=O
InChI Identifier
InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
InChI KeyNBIIXXVUZAFLBC-UHFFFAOYSA-K