Showing metabocard for Dihydroxyacetone phosphate (MMDBc0032837)

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Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 22:01:40 UTC
Update Date2024-10-13 14:55:17 UTC
Metabolite IDMMDBc0032837
Metabolite Identification
Common NameDihydroxyacetone phosphate
DescriptionDihydroxyacetone phosphate is integral to the glycolysis metabolic pathway, and is one of the two products of breakdown of fructose 1,6-bisphosphate, along with glyceraldehyde 3-phosphate. It is rapidly and reversibly isomerised to glyceraldehyde 3-phosph
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fd5f4e54e90>

  Mrv1652309042000232D          

 10  9  0  0  0  0            999 V2000
    1.7605   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fd5f4e54e90>

HMDB0001473
     RDKit          3D
Dihydroxyacetone phosphate
 17 16  0  0  0  0  0  0  0  0999 V2000
    1.7026   -2.3212   -0.6356 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799   -1.2037   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761   -0.3955    0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9038    0.8472    0.8264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238   -0.7384   -0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437    0.5374   -0.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328    0.9420   -0.5494 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8858    1.0821   -2.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788    2.4392    0.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379   -0.2113   -0.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2720   -0.2250   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535   -0.8913    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788    0.8405    1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1229   -0.8482   -1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6971   -1.4498   -0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219    2.3684    1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696   -0.7723    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  9 16  1  0
 10 17  1  0
M  END
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3D SDF for #<Metabolite:0x00007fd5f4e54e90>

  Mrv1652309042000232D          

 10  9  0  0  0  0            999 V2000
    1.7605   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032837

> <DATABASE_NAME>
MIME

> <SMILES>
OCC(=O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)

> <INCHI_KEY>
GNGACRATGGDKBX-UHFFFAOYSA-N

> <FORMULA>
C3H7O6P

> <MOLECULAR_WEIGHT>
170.0578

> <EXACT_MASS>
169.998024468

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.641516377396067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.49

> <JCHEM_LOGP>
-1.6517823150000002

> <ALOGPS_LOGS>
-0.89

> <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>
104.06

> <JCHEM_REFRACTIVITY>
30.472099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydroxyacetone-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007fd5f4e54e90>

HMDB0001473
     RDKit          3D
Dihydroxyacetone phosphate
 17 16  0  0  0  0  0  0  0  0999 V2000
    1.7026   -2.3212   -0.6356 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799   -1.2037   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761   -0.3955    0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9038    0.8472    0.8264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238   -0.7384   -0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437    0.5374   -0.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328    0.9420   -0.5494 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8858    1.0821   -2.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788    2.4392    0.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379   -0.2113   -0.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2720   -0.2250   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535   -0.8913    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788    0.8405    1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1229   -0.8482   -1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6971   -1.4498   -0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219    2.3684    1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696   -0.7723    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  9 16  1  0
 10 17  1  0
M  END
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PDB for #<Metabolite:0x00007fd5f4e54e90>

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  O   UNK     0       3.286  -3.437   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.954  -4.977   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.621  -3.437   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0       9.955  -2.667   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      11.288  -1.897   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      10.725  -4.001   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.185  -1.334   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for #<Metabolite:0x00007fd5f4e54e90>

COMPND    HMDB0001473
HETATM    1  O1  UNL     1       1.703  -2.321  -0.636  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.380  -1.204  -0.269  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.376  -0.395   0.462  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.904   0.847   0.826  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.024  -0.738  -0.580  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.244   0.537  -0.124  1.00  0.00           O  
HETATM    7  P1  UNL     1      -1.833   0.942  -0.549  1.00  0.00           P  
HETATM    8  O4  UNL     1      -1.886   1.082  -2.064  1.00  0.00           O  
HETATM    9  O5  UNL     1      -2.279   2.439   0.094  1.00  0.00           O  
HETATM   10  O6  UNL     1      -2.938  -0.211  -0.013  1.00  0.00           O  
HETATM   11  H1  UNL     1       3.272  -0.225  -0.188  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.753  -0.891   1.378  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.479   0.840   1.711  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.123  -0.848  -1.683  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.697  -1.450  -0.085  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.422   2.368   1.058  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.470  -0.772   0.664  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    5
CONECT    3    4   11   12
CONECT    4   13
CONECT    5    6   14   15
CONECT    6    7
CONECT    7    8    8    9   10
CONECT    9   16
CONECT   10   17
END
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SMILES for #<Metabolite:0x00007fd5f4e54e90>

OCC(=O)COP(O)(O)=O
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INCHI for #<Metabolite:0x00007fd5f4e54e90>

InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)
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Synonyms
Molecular FormulaC3H7O6P
Average Mass170.0578
Monoisotopic Mass169.998024468
IUPAC Name(3-hydroxy-2-oxopropoxy)phosphonic acid
Traditional Namedihydroxyacetone-phosphate
CAS Registry Number57-04-5
SMILES
OCC(=O)COP(O)(O)=O
InChI Identifier
InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)
InChI KeyGNGACRATGGDKBX-UHFFFAOYSA-N