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Showing metabocard for Phenyl dihydrogen phosphate (HMDB0256445)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:54:14 UTC
Update Date2021-09-26 23:12:05 UTC
HMDB IDHMDB0256445
Secondary Accession NumbersNone
Metabolite Identification
Common NamePhenyl dihydrogen phosphate
DescriptionPhenylphosphate belongs to the class of organic compounds known as phenyl phosphates. These are aromatic organooxygen compounds containing a phosphate group, which is O-esterified with a phenyl group. Phenylphosphate 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 Phenylphosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phenyl dihydrogen phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phenyl dihydrogen phosphate 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 HMDB0256445 (Phenyl dihydrogen phosphate)


  Mrv1652305062021452D          

 11 11  0  0  0  0            999 V2000
   -0.7145    2.8875    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
   -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
    0.7145    1.2375    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
    1.4289    0.0000    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
    0.0000    0.0000    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
  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
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3D MOL for HMDB0256445 (Phenyl dihydrogen phosphate)

HMDB0256445
     RDKit          3D
Phenyl dihydrogen phosphate
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.2966   -1.5190   -1.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797   -0.1891   -0.4305 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.7648    0.5948   -0.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803   -0.5044    1.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    0.7730   -0.8192 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275    0.3830   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3285    1.1417   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    0.7600   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423   -0.4028    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6519   -1.1966    0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4058   -0.7728    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7915    1.4952   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650    0.2666    1.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463    2.0500   -1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362    1.3690   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297   -0.7286    0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -2.1039    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236   -1.4159    0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  3 12  1  0
  4 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
M  END
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3D SDF for HMDB0256445 (Phenyl dihydrogen phosphate)


  Mrv1652305062021452D          

 11 11  0  0  0  0            999 V2000
   -0.7145    2.8875    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
   -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
    0.7145    1.2375    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
    1.4289    0.0000    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
    0.0000    0.0000    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
  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256445

> <DATABASE_NAME>
hmdb

> <SMILES>
OP(O)(=O)OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)

> <INCHI_KEY>
CMPQUABWPXYYSH-UHFFFAOYSA-N

> <FORMULA>
C6H7O4P

> <MOLECULAR_WEIGHT>
174.0911

> <EXACT_MASS>
174.008195224

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.192463011420504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phenoxyphosphonic acid

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
1.0158153486666668

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.745428145637477

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.788935246714089

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
38.9118

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylphosphate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0256445 (Phenyl dihydrogen phosphate)

HMDB0256445
     RDKit          3D
Phenyl dihydrogen phosphate
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.2966   -1.5190   -1.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797   -0.1891   -0.4305 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.7648    0.5948   -0.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803   -0.5044    1.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    0.7730   -0.8192 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275    0.3830   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3285    1.1417   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    0.7600   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423   -0.4028    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6519   -1.1966    0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4058   -0.7728    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7915    1.4952   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650    0.2666    1.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463    2.0500   -1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362    1.3690   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297   -0.7286    0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -2.1039    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236   -1.4159    0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  3 12  1  0
  4 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
M  END
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PDB for HMDB0256445 (Phenyl dihydrogen phosphate)

HEADER    PROTEIN                                 06-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-20         0                                  
HETATM    1  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM    2  P   UNK     0       0.000   4.620   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0      -0.770   3.286   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.770   5.954   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0256445 (Phenyl dihydrogen phosphate)

COMPND    HMDB0256445
HETATM    1  O1  UNL     1      -2.297  -1.519  -1.133  1.00  0.00           O  
HETATM    2  P1  UNL     1      -2.380  -0.189  -0.430  1.00  0.00           P  
HETATM    3  O2  UNL     1      -3.765   0.595  -0.995  1.00  0.00           O  
HETATM    4  O3  UNL     1      -2.480  -0.504   1.228  1.00  0.00           O  
HETATM    5  O4  UNL     1      -1.036   0.773  -0.819  1.00  0.00           O  
HETATM    6  C1  UNL     1       0.227   0.383  -0.401  1.00  0.00           C  
HETATM    7  C2  UNL     1       1.328   1.142  -0.702  1.00  0.00           C  
HETATM    8  C3  UNL     1       2.585   0.760  -0.290  1.00  0.00           C  
HETATM    9  C4  UNL     1       2.742  -0.403   0.437  1.00  0.00           C  
HETATM   10  C5  UNL     1       1.652  -1.197   0.760  1.00  0.00           C  
HETATM   11  C6  UNL     1       0.406  -0.773   0.324  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.791   1.495  -0.588  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.865   0.267   1.726  1.00  0.00           H  
HETATM   14  H3  UNL     1       1.146   2.050  -1.278  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.436   1.369  -0.536  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.730  -0.729   0.776  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.785  -2.104   1.328  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.424  -1.416   0.594  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   12
CONECT    4   13
CONECT    5    6
CONECT    6    7    7   11
CONECT    7    8   14
CONECT    8    9    9   15
CONECT    9   10   16
CONECT   10   11   11   17
CONECT   11   18
END
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SMILES for HMDB0256445 (Phenyl dihydrogen phosphate)

OP(O)(=O)OC1=CC=CC=C1
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INCHI for HMDB0256445 (Phenyl dihydrogen phosphate)

InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
MonophenylphosphateChEBI
Phenolic phosphateChEBI
Phenylphosphoric acidChEBI
Phosphoric acid, monophenyl esterChEBI
Monophenylphosphoric acidGenerator
Phenolic phosphoric acidGenerator
Phosphate, monophenyl esterGenerator
Phenylphosphate, disodium saltMeSH
Phenylphosphate, dipotassium saltMeSH
Phenylphosphate, ion (2-)MeSH
Phenylphosphate, monopotassium saltMeSH
PhenylphosphateChEBI
Phenyl phosphoric acidGenerator
Chemical FormulaC6H7O4P
Average Molecular Weight174.0911
Monoisotopic Molecular Weight174.008195224
IUPAC Namephenoxyphosphonic acid
Traditional Namephenylphosphate
CAS Registry NumberNot Available
SMILES
OP(O)(=O)OC1=CC=CC=C1
InChI Identifier
InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
InChI KeyCMPQUABWPXYYSH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenyl phosphates. These are aromatic organooxygen compounds containing a phosphate group, which is O-esterified with a phenyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentPhenyl phosphates
Alternative Parents
Substituents
  • Phenyl phosphate
  • Phenoxy compound
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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
PropertyValueSource
logP0.67ALOGPS
logP1.02ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)1.79ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.91 m³·mol⁻¹ChemAxon
Polarizability14.19 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+103.69730932474
DeepCCS[M-H]-99.98430932474
DeepCCS[M-2H]-137.72730932474
DeepCCS[M+Na]+113.04230932474
AllCCS[M+H]+137.232859911
AllCCS[M+H-H2O]+132.832859911
AllCCS[M+NH4]+141.332859911
AllCCS[M+Na]+142.432859911
AllCCS[M-H]-129.832859911
AllCCS[M+Na-2H]-131.132859911
AllCCS[M+HCOO]-132.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Phenyl dihydrogen phosphateOP(O)(=O)OC1=CC=CC=C12379.2Standard polar33892256
Phenyl dihydrogen phosphateOP(O)(=O)OC1=CC=CC=C11427.9Standard non polar33892256
Phenyl dihydrogen phosphateOP(O)(=O)OC1=CC=CC=C11561.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Phenyl dihydrogen phosphate,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)OC1=CC=CC=C11494.1Semi standard non polar33892256
Phenyl dihydrogen phosphate,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)OC1=CC=CC=C11550.4Standard non polar33892256
Phenyl dihydrogen phosphate,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)OC1=CC=CC=C11928.7Standard polar33892256
Phenyl dihydrogen phosphate,2TMS,isomer #1C[Si](C)(C)OP(=O)(OC1=CC=CC=C1)O[Si](C)(C)C1505.0Semi standard non polar33892256
Phenyl dihydrogen phosphate,2TMS,isomer #1C[Si](C)(C)OP(=O)(OC1=CC=CC=C1)O[Si](C)(C)C1647.0Standard non polar33892256
Phenyl dihydrogen phosphate,2TMS,isomer #1C[Si](C)(C)OP(=O)(OC1=CC=CC=C1)O[Si](C)(C)C1752.6Standard polar33892256
Phenyl dihydrogen phosphate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)OC1=CC=CC=C11738.5Semi standard non polar33892256
Phenyl dihydrogen phosphate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)OC1=CC=CC=C11773.8Standard non polar33892256
Phenyl dihydrogen phosphate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)OC1=CC=CC=C12101.7Standard polar33892256
Phenyl dihydrogen phosphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(OC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C1938.9Semi standard non polar33892256
Phenyl dihydrogen phosphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(OC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C2063.0Standard non polar33892256
Phenyl dihydrogen phosphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(OC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C2065.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Phenyl dihydrogen phosphate GC-EI-TOF (Non-derivatized)splash10-01p9-2891000000-e37a5c165b555c9aee432017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phenyl dihydrogen phosphate GC-MS (Non-derivatized) - 70eV, Positivesplash10-006w-9400000000-f20da8de0d0ccb24c2f22021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phenyl dihydrogen phosphate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Phenyl dihydrogen phosphate LC-ESI-QQ , negative-QTOFsplash10-00fr-5900000000-7551784761881028ac352017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Phenyl dihydrogen phosphate LC-ESI-QQ , negative-QTOFsplash10-004i-9000000000-b98ca16de2cca2c926b92017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Phenyl dihydrogen phosphate LC-ESI-QQ , negative-QTOFsplash10-004i-9000000000-5ad20d90b6714cc35dbf2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Phenyl dihydrogen phosphate LC-ESI-QQ , negative-QTOFsplash10-004i-9000000000-9cb2fefadcb1731e33842017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Phenyl dihydrogen phosphate LC-ESI-QQ , negative-QTOFsplash10-004i-9000000000-b7d118daff9fa001d2cd2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Phenyl dihydrogen phosphate LC-ESI-QQ , positive-QTOFsplash10-0a4i-0900000000-4528fa033369efb855552017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Phenyl dihydrogen phosphate LC-ESI-QQ , positive-QTOFsplash10-053r-1900000000-0c431114e864fde60cdb2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Phenyl dihydrogen phosphate LC-ESI-QQ , positive-QTOFsplash10-00lr-3900000000-f84099310300fe9824f22017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Phenyl dihydrogen phosphate LC-ESI-QQ , positive-QTOFsplash10-0159-4900000000-873a33370f85ee2b25252017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Phenyl dihydrogen phosphate LC-ESI-QQ , positive-QTOFsplash10-014u-9500000000-b1fa95f3fe9d70a6f7802017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Phenyl dihydrogen phosphate 35V, Negative-QTOFsplash10-004i-9000000000-1f84920bd3219dfd50aa2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Phenyl dihydrogen phosphate 35V, Positive-QTOFsplash10-004i-9200000000-ad773636ed112565c0582021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Phenyl dihydrogen phosphate 10V, Positive-QTOFsplash10-004i-0900000000-e79ccba868d3ad6dbc142021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl dihydrogen phosphate 10V, Positive-QTOFsplash10-004i-0900000000-6c11d80d408f686407e22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl dihydrogen phosphate 20V, Positive-QTOFsplash10-004i-0900000000-900f61fe0476f10532ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl dihydrogen phosphate 40V, Positive-QTOFsplash10-0f6y-9100000000-c7763e911cb7d25808142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl dihydrogen phosphate 10V, Negative-QTOFsplash10-004i-9400000000-4e2705e30453631845922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl dihydrogen phosphate 20V, Negative-QTOFsplash10-004i-9100000000-c52dc8fd0ac28e0dcdf02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl dihydrogen phosphate 40V, Negative-QTOFsplash10-004i-9000000000-8d742ab79df185efad802016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
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 IDDB03298
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID12267
KEGG Compound IDC02734
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID37548
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 ]