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Showing metabocard for Cyclohexyl Methylphosphonate (HMDB0250659)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:45:17 UTC
Update Date2021-09-26 23:02:15 UTC
HMDB IDHMDB0250659
Secondary Accession NumbersNone
Metabolite Identification
Common NameCyclohexyl Methylphosphonate
DescriptionCyclohexyl methylphosphonic acid belongs to the class of organic compounds known as phosphonic acid esters. These are organic compounds containing phosphonic acid ester functional group, with the general structure ROP(=O)OH (R = organyl group). Cyclohexyl methylphosphonic acid is a moderately acidic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Cyclohexyl methylphosphonate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cyclohexyl Methylphosphonate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0250659 (Cyclohexyl Methylphosphonate)

  Mrv0541 05041410112D          

 11 11  0  0  0  0            999 V2000
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  1  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0250659 (Cyclohexyl Methylphosphonate)

HMDB0250659
     RDKit          3D
Cyclohexyl Methylphosphonate
 26 26  0  0  0  0  0  0  0  0999 V2000
   -3.7309    0.0542    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132   -0.6987   -0.3139 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0625   -2.0010   -0.8472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380    0.3441   -1.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445   -0.9867    0.4787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0186   -0.2772   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429    0.7852    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    1.3689    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997    0.4084    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -0.9867    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.1026   -0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4515    0.6193    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314    0.7911    1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3125   -0.6770    1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082    1.2704   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364    0.3195   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616    0.2531    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347    1.5469    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661    2.3951    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    1.3183   -0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7438    0.5694   -0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2435    0.6402    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762   -1.3566    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239   -1.6491   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141   -2.1899   -0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150   -0.7589   -1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
M  END
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3D SDF for HMDB0250659 (Cyclohexyl Methylphosphonate)

  Mrv0541 05041410112D          

 11 11  0  0  0  0            999 V2000
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  1  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250659

> <DATABASE_NAME>
hmdb

> <SMILES>
CP(O)(=O)OC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C7H15O3P/c1-11(8,9)10-7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H,8,9)

> <INCHI_KEY>
SWYGLBJVTQMYSE-UHFFFAOYSA-N

> <FORMULA>
C7H15O3P

> <MOLECULAR_WEIGHT>
178.166

> <EXACT_MASS>
178.075880858

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.646680991647035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(cyclohexyloxy)(methyl)phosphinic acid

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
1.0368386963333336

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9747095870133515

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
42.674499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclohexyloxy(methyl)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0250659 (Cyclohexyl Methylphosphonate)

HMDB0250659
     RDKit          3D
Cyclohexyl Methylphosphonate
 26 26  0  0  0  0  0  0  0  0999 V2000
   -3.7309    0.0542    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132   -0.6987   -0.3139 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0625   -2.0010   -0.8472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380    0.3441   -1.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445   -0.9867    0.4787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0186   -0.2772   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429    0.7852    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    1.3689    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997    0.4084    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -0.9867    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.1026   -0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4515    0.6193    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314    0.7911    1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3125   -0.6770    1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082    1.2704   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364    0.3195   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616    0.2531    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347    1.5469    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661    2.3951    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    1.3183   -0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7438    0.5694   -0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2435    0.6402    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762   -1.3566    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239   -1.6491   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141   -2.1899   -0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150   -0.7589   -1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
M  END
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PDB for HMDB0250659 (Cyclohexyl Methylphosphonate)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+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  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
CONECT    1   11                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    7                                                       
CONECT    7    5    6   10                                                  
CONECT    8   11                                                            
CONECT    9   11                                                            
CONECT   10    7   11                                                       
CONECT   11    1    8    9   10                                             
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0250659 (Cyclohexyl Methylphosphonate)

COMPND    HMDB0250659
HETATM    1  C1  UNL     1      -3.731   0.054   0.790  1.00  0.00           C  
HETATM    2  P1  UNL     1      -2.513  -0.699  -0.314  1.00  0.00           P  
HETATM    3  O1  UNL     1      -3.063  -2.001  -0.847  1.00  0.00           O  
HETATM    4  O2  UNL     1      -2.238   0.344  -1.628  1.00  0.00           O  
HETATM    5  O3  UNL     1      -1.045  -0.987   0.479  1.00  0.00           O  
HETATM    6  C2  UNL     1      -0.019  -0.277  -0.090  1.00  0.00           C  
HETATM    7  C3  UNL     1       0.543   0.785   0.865  1.00  0.00           C  
HETATM    8  C4  UNL     1       1.747   1.369   0.128  1.00  0.00           C  
HETATM    9  C5  UNL     1       2.900   0.408   0.417  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.343  -0.987   0.394  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.139  -1.103  -0.548  1.00  0.00           C  
HETATM   12  H1  UNL     1      -4.451   0.619   0.153  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.231   0.791   1.438  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.312  -0.677   1.365  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.408   1.270  -1.281  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.436   0.320  -0.949  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.862   0.253   1.786  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.235   1.547   1.041  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.966   2.395   0.416  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.567   1.318  -0.983  1.00  0.00           H  
HETATM   21  H10 UNL     1       3.744   0.569  -0.251  1.00  0.00           H  
HETATM   22  H11 UNL     1       3.243   0.640   1.468  1.00  0.00           H  
HETATM   23  H12 UNL     1       2.076  -1.357   1.405  1.00  0.00           H  
HETATM   24  H13 UNL     1       3.124  -1.649  -0.034  1.00  0.00           H  
HETATM   25  H14 UNL     1       0.914  -2.190  -0.627  1.00  0.00           H  
HETATM   26  H15 UNL     1       1.515  -0.759  -1.537  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3    4    5
CONECT    4   15
CONECT    5    6
CONECT    6    7   11   16
CONECT    7    8   17   18
CONECT    8    9   19   20
CONECT    9   10   21   22
CONECT   10   11   23   24
CONECT   11   25   26
END
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SMILES for HMDB0250659 (Cyclohexyl Methylphosphonate)

CP(O)(=O)OC1CCCCC1
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INCHI for HMDB0250659 (Cyclohexyl Methylphosphonate)

InChI=1S/C7H15O3P/c1-11(8,9)10-7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H,8,9)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Cyclohexyl methylphosphonateGenerator
Methylphosphonic acid, monocyclohexyl esterMeSH
Chemical FormulaC7H15O3P
Average Molecular Weight178.166
Monoisotopic Molecular Weight178.075880858
IUPAC Name(cyclohexyloxy)(methyl)phosphinic acid
Traditional Namecyclohexyloxy(methyl)phosphinic acid
CAS Registry NumberNot Available
SMILES
CP(O)(=O)OC1CCCCC1
InChI Identifier
InChI=1S/C7H15O3P/c1-11(8,9)10-7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H,8,9)
InChI KeySWYGLBJVTQMYSE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphonic acid esters. These are organic compounds containing phosphonic acid ester functional group, with the general structure ROP(=O)OH (R = organyl group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphonic acids and derivatives
Sub ClassPhosphonic acid esters
Direct ParentPhosphonic acid esters
Alternative Parents
Substituents
  • Phosphonic acid ester
  • Organophosphonic acid
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organophosphorus compound
  • Organooxygen compound
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound150950
PDB IDNot Available
ChEBI IDNot Available
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]