Showing metabocard for Glycerone phosphate (MMDBc0047845)

Microbial
Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-11-19 15:45:38 UTC
Update Date2025-10-07 16:08:05 UTC
Metabolite IDMMDBc0047845
Metabolite Identification
Common NameGlycerone phosphate
DescriptionGlycerone phosphate is a glycerol phosphate, a chemical class of phosphorylated glycerol derivatives. There is little literature available on this metabolite, indicating that it may not be extensively studied in the context of biochemistry or metabolism.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f8db72f5f98>


  Mrv0541 10101211182D          

 12  9  0  0  0  0            999 V2000
    1.3200   -1.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200    0.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9800    0.4287    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1550    1.2537    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1550   -0.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    0.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550    0.4287    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.3843    0.0000    0.0000 Li  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6503    0.0000 Li  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  2  0  0  0  0
  9  2  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
M  CHG  4   6  -1   7  -1  11   1  12   1
M  END
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3D MOL for #<Metabolite:0x00007f8db72f5f98>

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3D SDF for #<Metabolite:0x00007f8db72f5f98>

  Mrv0541 10101211182D          

 12  9  0  0  0  0            999 V2000
    1.3200   -1.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200    0.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9800    0.4287    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1550    1.2537    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1550   -0.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    0.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550    0.4287    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.3843    0.0000    0.0000 Li  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6503    0.0000 Li  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  2  0  0  0  0
  9  2  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
M  CHG  4   6  -1   7  -1  11   1  12   1
M  END
> <DATABASE_ID>
MMDBc0047845

> <DATABASE_NAME>
MIME

> <SMILES>
[Li+].[Li+].OCC(=O)COP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7O6P.2Li/c4-1-3(5)2-9-10(6,7)8;;/h4H,1-2H2,(H2,6,7,8);;/q;2*+1/p-2

> <INCHI_KEY>
QWIKESRFRWLYIA-UHFFFAOYSA-L

> <FORMULA>
C3H5Li2O6P

> <MOLECULAR_WEIGHT>
181.924

> <EXACT_MASS>
182.014382502

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
12.099196491386294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dilithium(1+) ion 1-hydroxy-3-(phosphonatooxy)propan-2-one

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-1.6517823150000002

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.220373471836065

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1902795898513006

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3227461112640855

> <JCHEM_POLAR_SURFACE_AREA>
109.72000000000001

> <JCHEM_REFRACTIVITY>
28.228700000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dilithium(1+) ion dihydroxyacetone phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f8db72f5f98>
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PDB for #<Metabolite:0x00007f8db72f5f98>
HEADER    PROTEIN                                 10-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   11 Li   UNK     0       0.000   0.000   0.000  0.00  0.00          Li+1
HETATM   12 Li   UNK     0       0.000   0.000   0.000  0.00  0.00          Li+1
CONECT    1    3    4                                                       
CONECT    2    3    9                                                       
CONECT    3    1    2    5                                                  
CONECT    4    1                                                            
CONECT    5    3                                                            
CONECT    6   10                                                            
CONECT    7   10                                                            
CONECT    8   10                                                            
CONECT    9    2   10                                                       
CONECT   10    6    7    8    9                                             
MASTER        0    0    0    0    0    0    0    0   12    0   18    0
END

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3D PDB for #<Metabolite:0x00007f8db72f5f98>
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SMILES for #<Metabolite:0x00007f8db72f5f98>
[Li+].[Li+].OCC(=O)COP([O-])([O-])=O
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INCHI for #<Metabolite:0x00007f8db72f5f98>
InChI=1S/C3H7O6P.2Li/c4-1-3(5)2-9-10(6,7)8;;/h4H,1-2H2,(H2,6,7,8);;/q;2*+1/p-2
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Synonyms
ValueSource
Glycerone phosphoric acidGenerator
Molecular FormulaC3H5Li2O6P
Average Mass181.924
Monoisotopic Mass182.014382502
IUPAC Namedilithium(1+) ion 1-hydroxy-3-(phosphonatooxy)propan-2-one
Traditional Namedilithium(1+) ion dihydroxyacetone phosphate
CAS Registry NumberNot Available
SMILES
[Li+].[Li+].OCC(=O)COP([O-])([O-])=O
InChI Identifier
InChI=1S/C3H7O6P.2Li/c4-1-3(5)2-9-10(6,7)8;;/h4H,1-2H2,(H2,6,7,8);;/q;2*+1/p-2
InChI KeyQWIKESRFRWLYIA-UHFFFAOYSA-L