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Showing metabocard for Oxophosphanyl (HMDB0256002)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:13:58 UTC
Update Date2021-09-26 23:11:21 UTC
HMDB IDHMDB0256002
Secondary Accession NumbersNone
Metabolite Identification
Common NameOxophosphanyl
Descriptionphosphoryl, also known as PO(.), belongs to the class of inorganic compounds known as other non-metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of 'other non-metals'. Based on a literature review very few articles have been published on phosphoryl. This compound has been identified in human blood as reported by (PMID: 31557052 ). Oxophosphanyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Oxophosphanyl 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 HMDB0256002 (Oxophosphanyl)


  Mrv1652309112118142D          

  2  1  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
M  RAD  1   2   2
M  END
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3D MOL for HMDB0256002 (Oxophosphanyl)

HMDB0256002
     RDKit          3D
Oxophosphanyl
  2  1  0  0  0  0  0  0  0  0999 V2000
    0.7563    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563    0.0000    0.0000 P   0  0  0  0  0  2  0  0  0  0  0  0
  1  2  2  0
M  RAD  1   2   2
M  END
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3D SDF for HMDB0256002 (Oxophosphanyl)


  Mrv1652309112118142D          

  2  1  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
M  RAD  1   2   2
M  END
> <DATABASE_ID>
HMDB0256002

> <DATABASE_NAME>
hmdb

> <SMILES>
O=[P]

> <INCHI_IDENTIFIER>
InChI=1S/OP/c1-2

> <INCHI_KEY>
LFGREXWGYUGZLY-UHFFFAOYSA-N

> <FORMULA>
OP

> <MOLECULAR_WEIGHT>
46.973

> <EXACT_MASS>
46.968676618

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
2.4171245829242207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phosphoroso

> <JCHEM_LOGP>
-0.0514

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
6.6429

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
phosphoryl

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0256002 (Oxophosphanyl)

HMDB0256002
     RDKit          3D
Oxophosphanyl
  2  1  0  0  0  0  0  0  0  0999 V2000
    0.7563    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563    0.0000    0.0000 P   0  0  0  0  0  2  0  0  0  0  0  0
  1  2  2  0
M  RAD  1   2   2
M  END
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PDB for HMDB0256002 (Oxophosphanyl)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    2  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
CONECT    1    2                                                            
CONECT    2    1                                                            
MASTER        0    0    0    0    0    0    0    0    2    0    2    0
END
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3D PDB for HMDB0256002 (Oxophosphanyl)

COMPND    HMDB0256002
HETATM    1  O1  UNL     1       0.756   0.000   0.000  1.00  0.00           O  
HETATM    2  P1  UNL     1      -0.756   0.000   0.000  1.00  0.00           P  
CONECT    1    2    2
END
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SMILES for HMDB0256002 (Oxophosphanyl)

O=[P]
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INCHI for HMDB0256002 (Oxophosphanyl)

InChI=1S/OP/c1-2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Phosphorus monoxideChEBI
PO(.)ChEBI
Chemical FormulaOP
Average Molecular Weight46.973
Monoisotopic Molecular Weight46.968676618
IUPAC Namephosphoroso
Traditional Namephosphoryl
CAS Registry NumberNot Available
SMILES
O=[P]
InChI Identifier
InChI=1S/OP/c1-2
InChI KeyLFGREXWGYUGZLY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as other non-metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of 'other non-metals'.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassOther non-metal organides
Sub ClassOther non-metal oxides
Direct ParentOther non-metal oxides
Alternative Parents
Substituents
  • Other non-metal oxide
  • Inorganic oxide
Molecular FrameworkNot Available
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
logP-0.051ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity6.64 m³·mol⁻¹ChemAxon
Polarizability2.42 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+113.98530932474
DeepCCS[M-H]-112.13130932474
DeepCCS[M-2H]-147.40230932474
DeepCCS[M+Na]+121.27230932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
OxophosphanylO=[P]653.9Standard polar33892256
OxophosphanylO=[P]211.0Standard non polar33892256
OxophosphanylO=[P]339.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Oxophosphanyl GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-c10ecee010297e5c62352021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Oxophosphanyl GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00007299
Chemspider ID5256764
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPhosphoryl group
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID29315
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 ]