Showing metabocard for L-Glyceraldehyde 3-phosphate (MMDBc0030203)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:58:13 UTC
Update Date2022-08-31 17:40:39 UTC
Metabolite IDMMDBc0030203
Metabolite Identification
Common NameL-Glyceraldehyde 3-phosphate
DescriptionL-glyceraldehyde 3-phosphate is a member of the chemical class known as Organophosphate Esters. These are organic compounds containing phosphoric acid ester functional group. L-Glyceraldehyde 3-phosphate is a competitive inhibitor of sn-glycerol 3-phosphate in the reactions catalyzed by acyl coenzyme A:sn-glycerol 3-phosphate acyltransferase (K(i) of 1. (PMID 319747 ) L-glyceraldehyde 3-phosphate reductase from Escherichia coli is a heme binding protein. It has been shown that YghZ from Escherichia coli functions as an efficient L-glyceraldehyde 3-phosphate reductase (Gpr). (PMID 20015532 )
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00005645c91862e8>


  Mrv0541 05311207102D          

 11 10  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    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    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    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  5  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 H   0  0  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  2  0  0  0  0
  3  5  1  1  0  0  0
  9  2  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
  3 11  1  1  0  0  0
M  CHG  1  10  -1
M  RAD  1   8   2
M  END
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3D MOL for #<Metabolite:0x00005645c91862e8>

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3D SDF for #<Metabolite:0x00005645c91862e8>

  Mrv0541 05311207102D          

 11 10  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    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    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    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  5  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 H   0  0  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  2  0  0  0  0
  3  5  1  1  0  0  0
  9  2  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
  3 11  1  1  0  0  0
M  CHG  1  10  -1
M  RAD  1   8   2
M  END
> <DATABASE_ID>
MMDBc0030203

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](O)(CO[P-]([O])(=O)=O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H5O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2/q-1/t3-/m1/s1

> <INCHI_KEY>
GXXAGHMDFNBLAG-GSVOUGTGSA-N

> <FORMULA>
C3H5O6P

> <MOLECULAR_WEIGHT>
168.042

> <EXACT_MASS>
167.982374404

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
11.942753761434249

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S)-2-hydroxy-3-oxopropoxy]dioxo-λ⁵-phosphanuidyl}oxidanyl

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-2.3065999999999995

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.603351994086964

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
28.087600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2S)-2-hydroxy-3-oxopropoxy]dioxo-λ⁵-phosphanuidyl}oxidanyl

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00005645c91862e8>
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PDB for #<Metabolite:0x00005645c91862e8>
HEADER    PROTEIN                                 31-MAY-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-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+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
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-1
HETATM   11  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    3    4                                                       
CONECT    2    3    9                                                       
CONECT    3    1    2    5   11                                             
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                                             
CONECT   11    3                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for #<Metabolite:0x00005645c91862e8>
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SMILES for #<Metabolite:0x00005645c91862e8>
[H][C@](O)(CO[P-]([O])(=O)=O)C=O
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INCHI for #<Metabolite:0x00005645c91862e8>
InChI=1S/C3H5O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2/q-1/t3-/m1/s1
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Synonyms
ValueSource
L-Glyceraldehyde 3-phosphoric acidGenerator
Molecular FormulaC3H5O6P
Average Mass168.042
Monoisotopic Mass167.982374404
IUPAC Name{[(2S)-2-hydroxy-3-oxopropoxy]dioxo-λ⁵-phosphanuidyl}oxidanyl
Traditional Name{[(2S)-2-hydroxy-3-oxopropoxy]dioxo-λ⁵-phosphanuidyl}oxidanyl
CAS Registry NumberNot Available
SMILES
[H][C@](O)(CO[P-]([O])(=O)=O)C=O
InChI Identifier
InChI=1S/C3H5O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2/q-1/t3-/m1/s1
InChI KeyGXXAGHMDFNBLAG-GSVOUGTGSA-N