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Showing metabocard for Ethylphosphate (HMDB0012228)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-04-06 16:21:22 UTC
Update Date2023-02-21 17:17:45 UTC
HMDB IDHMDB0012228
Secondary Accession Numbers
  • HMDB12228
Metabolite Identification
Common NameEthylphosphate
DescriptionEthylphosphate, also known as MEP, belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain. Ethylphosphate exists in all eukaryotes, ranging from yeast to plants to humans. Ethylphosphate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make ethylphosphate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Ethylphosphate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012228 (Ethylphosphate)

  Mrv0541 02231217122D          

  7  6  0  0  0  0            999 V2000
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
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3D MOL for HMDB0012228 (Ethylphosphate)

HMDB0012228
     RDKit          3D
Ethylphosphate
 14 13  0  0  0  0  0  0  0  0999 V2000
    2.3324   -0.4199    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -0.0214    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802   -0.7810   -0.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867    0.0689   -0.5845 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0749    1.4363   -1.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326    0.3333    0.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743   -0.8033   -1.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390   -1.4510    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763    0.2942    1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823   -0.3970   -0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602    1.0311    0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990   -0.1518    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4305   -0.4713    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592   -0.2715   -1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  4  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  6 13  1  0
  7 14  1  0
M  END
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3D SDF for HMDB0012228 (Ethylphosphate)

  Mrv0541 02231217122D          

  7  6  0  0  0  0            999 V2000
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012228

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)

> <INCHI_KEY>
ZJXZSIYSNXKHEA-UHFFFAOYSA-N

> <FORMULA>
C2H7O4P

> <MOLECULAR_WEIGHT>
126.0483

> <EXACT_MASS>
126.008195224

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
9.816390041685665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethoxyphosphonic acid

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.2853351453333334

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.8273333510288055

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8043155661586594

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
23.8828

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl dihydrogen phosphate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0012228 (Ethylphosphate)

HMDB0012228
     RDKit          3D
Ethylphosphate
 14 13  0  0  0  0  0  0  0  0999 V2000
    2.3324   -0.4199    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -0.0214    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802   -0.7810   -0.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867    0.0689   -0.5845 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0749    1.4363   -1.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326    0.3333    0.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743   -0.8033   -1.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390   -1.4510    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763    0.2942    1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823   -0.3970   -0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602    1.0311    0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990   -0.1518    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4305   -0.4713    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592   -0.2715   -1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  4  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  6 13  1  0
  7 14  1  0
M  END
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PDB for HMDB0012228 (Ethylphosphate)

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  C   UNK     0       0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM    4  P   UNK     0       1.540   0.000   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.080   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
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0012228 (Ethylphosphate)

COMPND    HMDB0012228
HETATM    1  C1  UNL     1       2.332  -0.420   0.337  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.889  -0.021   0.394  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.080  -0.781  -0.464  1.00  0.00           O  
HETATM    4  P1  UNL     1      -1.387   0.069  -0.584  1.00  0.00           P  
HETATM    5  O2  UNL     1      -1.075   1.436  -1.158  1.00  0.00           O  
HETATM    6  O3  UNL     1      -1.933   0.333   0.993  1.00  0.00           O  
HETATM    7  O4  UNL     1      -2.474  -0.803  -1.509  1.00  0.00           O  
HETATM    8  H1  UNL     1       2.439  -1.451   0.738  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.876   0.294   1.005  1.00  0.00           H  
HETATM   10  H3  UNL     1       2.682  -0.397  -0.702  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.760   1.031   0.038  1.00  0.00           H  
HETATM   12  H5  UNL     1       0.499  -0.152   1.411  1.00  0.00           H  
HETATM   13  H6  UNL     1      -2.431  -0.471   1.258  1.00  0.00           H  
HETATM   14  H7  UNL     1      -3.259  -0.271  -1.754  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4
CONECT    4    5    5    6    7
CONECT    6   13
CONECT    7   14
END
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SMILES for HMDB0012228 (Ethylphosphate)

CCOP(O)(O)=O
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INCHI for HMDB0012228 (Ethylphosphate)

InChI=1S/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC2H7O4P
Average Molecular Weight126.0483
Monoisotopic Molecular Weight126.008195224
IUPAC Nameethoxyphosphonic acid
Traditional Nameethyl dihydrogen phosphate
CAS Registry Number78-40-0
SMILES
CCOP(O)(O)=O
InChI Identifier
InChI=1S/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)
InChI KeyZJXZSIYSNXKHEA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentMonoalkyl phosphates
Alternative Parents
Substituents
  • Monoalkyl phosphate
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationEnvironmental role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-56.4 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP0.80HANSCH,C ET AL. (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB03822
Phenol Explorer Compound IDNot Available
FooDB IDFDB028872
KNApSAcK IDNot Available
Chemspider ID66799
KEGG Compound IDNot Available
BioCyc IDCPD-8978
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74190
PDB IDEFS
ChEBI ID42383
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Morita CT, Beckman EM, Bukowski JF, Tanaka Y, Band H, Bloom BR, Golan DE, Brenner MB: Direct presentation of nonpeptide prenyl pyrophosphate antigens to human gamma delta T cells. Immunity. 1995 Oct;3(4):495-507. [PubMed:7584140 ]