Showing metabocard for Phosphonoacetaldehyde (MMDBc0048262)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-29 21:54:59 UTC
Update Date2024-10-13 09:29:33 UTC
Metabolite IDMMDBc0048262
Metabolite Identification
Common NamePhosphonoacetaldehyde
DescriptionPhosphonoacetaldehyde, also known as 2-oxoethylphosphonate, belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid. Phosphonoacetaldehyde exists in all living organisms, ranging from bacteria to humans. Phosphonoacetaldehyde is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Phosphonoacetaldehyde.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fdb4e64da58>


  Mrv0541 02231216452D          

  7  6  0  0  0  0            999 V2000
    2.8875   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 O   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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb4e64da58>

HMDB0256485
     RDKit          3D
phosphonoacetaldehyde
 12 11  0  0  0  0  0  0  0  0999 V2000
    2.3079   -1.0473   -0.8328 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487   -0.1008   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282   -0.1680    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987   -0.2410   -0.3264 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4590   -1.1683   -1.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679    1.3431   -0.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018   -0.7922    0.5590 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108    0.8602   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344   -1.0350    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6651    0.7941    1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2611    1.8672   -0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9066   -0.3119    0.2427 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
  4  5  2  0
  4  6  1  0
  4  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  6 11  1  0
  7 12  1  0
M  END
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3D SDF for #<Metabolite:0x00007fdb4e64da58>


  Mrv0541 02231216452D          

  7  6  0  0  0  0            999 V2000
    2.8875   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 O   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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0048262

> <DATABASE_NAME>
MIME

> <SMILES>
OP(O)(=O)CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)

> <INCHI_KEY>
YEMKIGUKNDOZEG-UHFFFAOYSA-N

> <FORMULA>
C2H5O4P

> <MOLECULAR_WEIGHT>
124.0325

> <EXACT_MASS>
123.99254516

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
8.748391812249178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-oxoethyl)phosphonic acid

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-1.8696854596666668

> <ALOGPS_LOGS>
-0.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.191054447993116

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.688364318878702

> <JCHEM_PKA_STRONGEST_BASIC>
-7.255448610798288

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
22.7086

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phosphonoacetaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007fdb4e64da58>

HMDB0256485
     RDKit          3D
phosphonoacetaldehyde
 12 11  0  0  0  0  0  0  0  0999 V2000
    2.3079   -1.0473   -0.8328 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487   -0.1008   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282   -0.1680    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987   -0.2410   -0.3264 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4590   -1.1683   -1.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679    1.3431   -0.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018   -0.7922    0.5590 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108    0.8602   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344   -1.0350    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6651    0.7941    1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2611    1.8672   -0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9066   -0.3119    0.2427 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
  4  5  2  0
  4  6  1  0
  4  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  6 11  1  0
  7 12  1  0
M  END
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PDB for #<Metabolite:0x00007fdb4e64da58>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       5.390  -1.334   0.000  0.00  0.00           O+0
HETATM    2  P   UNK     0       3.850  -1.334   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0       3.850   0.206   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.850  -2.874   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for #<Metabolite:0x00007fdb4e64da58>

COMPND    HMDB0256485
HETATM    1  O1  UNL     1       2.308  -1.047  -0.833  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.849  -0.101  -0.232  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.728  -0.168   0.724  1.00  0.00           C  
HETATM    4  P1  UNL     1      -0.799  -0.241  -0.326  1.00  0.00           P  
HETATM    5  O2  UNL     1      -0.459  -1.168  -1.496  1.00  0.00           O  
HETATM    6  O3  UNL     1      -1.068   1.343  -0.844  1.00  0.00           O  
HETATM    7  O4  UNL     1      -2.102  -0.792   0.559  1.00  0.00           O  
HETATM    8  H1  UNL     1       2.311   0.860  -0.441  1.00  0.00           H  
HETATM    9  H2  UNL     1       0.734  -1.035   1.390  1.00  0.00           H  
HETATM   10  H3  UNL     1       0.665   0.794   1.283  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.261   1.867  -0.028  1.00  0.00           H  
HETATM   12  H5  UNL     1      -2.907  -0.312   0.243  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    8
CONECT    3    4    9   10
CONECT    4    5    5    6    7
CONECT    6   11
CONECT    7   12
END
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SMILES for #<Metabolite:0x00007fdb4e64da58>

OP(O)(=O)CC=O
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INCHI for #<Metabolite:0x00007fdb4e64da58>

InChI=1S/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)
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Synonyms
ValueSource
2-OxoethylphosphonateChEBI
2-PhosphonoacetaldehydeChEBI
2-Oxoethylphosphonic acidGenerator
AcetylphosphonateMeSH
Molecular FormulaC2H5O4P
Average Mass124.0325
Monoisotopic Mass123.99254516
IUPAC Name(2-oxoethyl)phosphonic acid
Traditional Namephosphonoacetaldehyde
CAS Registry NumberNot Available
SMILES
OP(O)(=O)CC=O
InChI Identifier
InChI=1S/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)
InChI KeyYEMKIGUKNDOZEG-UHFFFAOYSA-N