Showing metabocard for D-Glyceraldehyde 3-phosphate (MMDBc0029559)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:32:17 UTC
Update Date2022-08-31 13:43:44 UTC
Metabolite IDMMDBc0029559
Metabolite Identification
Common NameD-Glyceraldehyde 3-phosphate
DescriptionGlyceraldehyde 3-phosphate (G3P) or triose phosphate is an aldotriose, an important metabolic intermediate in both glycolysis and gluconeogenesis, and in tryptophan biosynthesis. G3P is formed from Fructose-1,6-bisphosphate, Dihydroxyacetone phosphate (DHAP),and 1,3-bisphosphoglycerate, (1,3BPG), and this is how glycerol (as DHAP) enters the glycolytic and gluconeogenesis pathways.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f5a98b38ba8>


  Mrv1652306222023422D          

 10  9  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  0  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  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
  5  3  1  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  END
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3D MOL for #<Metabolite:0x00007f5a98b38ba8>

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3D SDF for #<Metabolite:0x00007f5a98b38ba8>

  Mrv1652306222023422D          

 10  9  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  0  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  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
  5  3  1  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  END
> <DATABASE_ID>
MMDBc0029559

> <DATABASE_NAME>
MIME

> <SMILES>
OC(COP(O)(O)=O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)

> <INCHI_KEY>
LXJXRIRHZLFYRP-UHFFFAOYSA-N

> <FORMULA>
C3H7O6P

> <MOLECULAR_WEIGHT>
170.0578

> <EXACT_MASS>
169.998024468

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.61210406339147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-hydroxy-3-oxopropoxy)phosphonic acid

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-1.8009217683333332

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.423410991516896

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3972513038137553

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7612158010186443

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
30.331

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glyceraldehyde 3 phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f5a98b38ba8>
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PDB for #<Metabolite:0x00007f5a98b38ba8>
HEADER    PROTEIN                                 22-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-20         0                                  
HETATM    1  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.160  -2.667   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.620   0.000   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.540   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
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   10    0   18    0
END

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3D PDB for #<Metabolite:0x00007f5a98b38ba8>
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SMILES for #<Metabolite:0x00007f5a98b38ba8>
OC(COP(O)(O)=O)C=O
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INCHI for #<Metabolite:0x00007f5a98b38ba8>
InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)
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Synonyms
ValueSource
2-Hydroxy-3-(phosphonooxy)propanalChEBI
3-PhosphoglyceraldehydeChEBI
DL-Glyceraldehyde 3-phosphateChEBI
GAPChEBI
Gliceraldehido-3-fosfatoChEBI
Glyceraldehyde 3-(dihydrogen phosphate)ChEBI
Glyceraldehyde-3-phosphateChEBI
Glycerinaldehyd-3-phosphatChEBI
Glyzerinaldehyd-3-phosphatChEBI
DL-Glyceraldehyde 3-phosphoric acidGenerator
Glyceraldehyde 3-(dihydrogen phosphoric acid)Generator
Glyceraldehyde-3-phosphoric acidGenerator
Glyceraldehyde 3-phosphoric acidGenerator
D-Glyceraldehyde 3-phosphoric acidHMDB
2-Hydroxy-3-(phosphonooxy)-propanalHMDB
D-Glyceraldehyde-3-pHMDB
Glyceraldehyde-3-pHMDB
Glyceraldehyde-pHMDB
Glyceraldehyde-phosphateHMDB
3 PhosphoglyceraldehydeHMDB
Glyceraldehyde 3 phosphateHMDB
Glyceraldehyde 3-phosphateMeSH, HMDB
Molecular FormulaC3H7O6P
Average Mass170.0578
Monoisotopic Mass169.998024468
IUPAC Name(2-hydroxy-3-oxopropoxy)phosphonic acid
Traditional Nameglyceraldehyde 3 phosphate
CAS Registry Number142-10-9
SMILES
OC(COP(O)(O)=O)C=O
InChI Identifier
InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)
InChI KeyLXJXRIRHZLFYRP-UHFFFAOYSA-N