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Showing metabocard for Phosphoramide (HMDB0256488)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:58:54 UTC
Update Date2021-09-26 23:12:09 UTC
HMDB IDHMDB0256488
Secondary Accession NumbersNone
Metabolite Identification
Common NamePhosphoramide
DescriptionPhosphoramide 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'. In humans, phosphoramide is involved in the cyclophosphamide metabolism pathway. Phosphoramide 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 Phosphoramide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phosphoramide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phosphoramide 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 HMDB0256488 (Phosphoramide)

  Mrv1652309112118592D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
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3D MOL for HMDB0256488 (Phosphoramide)

HMDB0256488
     RDKit          3D
Phosphoramide
 11 10  0  0  0  0  0  0  0  0999 V2000
    1.3834   -0.6983    0.6558 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125   -0.1208   -0.2272 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.4846   -0.7632    0.3754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131    1.6366   -0.1774 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708   -0.5107   -1.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   -0.1077    1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923   -0.9648    0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799   -1.4067    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1591   -1.0340   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787    1.8686   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    2.1010   -0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  2  0
  1  6  1  0
  1  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
M  END
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3D SDF for HMDB0256488 (Phosphoramide)

  Mrv1652309112118592D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256488

> <DATABASE_NAME>
hmdb

> <SMILES>
NP(N)(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/H6N3OP/c1-5(2,3)4/h(H6,1,2,3,4)

> <INCHI_KEY>
DMSZORWOGDLWGN-UHFFFAOYSA-N

> <FORMULA>
H6N3OP

> <MOLECULAR_WEIGHT>
95.042

> <EXACT_MASS>
95.024848823

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.246840145664802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(diaminophosphoryl)amine

> <JCHEM_LOGP>
-2.7447316636666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.794314495275795

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.794314495275795

> <JCHEM_PKA_STRONGEST_BASIC>
-0.08681575405983666

> <JCHEM_POLAR_SURFACE_AREA>
95.13

> <JCHEM_REFRACTIVITY>
19.2581

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(diaminophosphoryl)amine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0256488 (Phosphoramide)

HMDB0256488
     RDKit          3D
Phosphoramide
 11 10  0  0  0  0  0  0  0  0999 V2000
    1.3834   -0.6983    0.6558 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125   -0.1208   -0.2272 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.4846   -0.7632    0.3754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131    1.6366   -0.1774 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708   -0.5107   -1.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   -0.1077    1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923   -0.9648    0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799   -1.4067    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1591   -1.0340   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787    1.8686   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    2.1010   -0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  2  0
  1  6  1  0
  1  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
M  END
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PDB for HMDB0256488 (Phosphoramide)

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  N   UNK     0       1.540  -1.540   0.000  0.00  0.00           N+0
HETATM    2  P   UNK     0       1.540   0.000   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       3.080  -0.000   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0256488 (Phosphoramide)

COMPND    HMDB0256488
HETATM    1  N1  UNL     1       1.383  -0.698   0.656  1.00  0.00           N  
HETATM    2  P1  UNL     1       0.013  -0.121  -0.227  1.00  0.00           P  
HETATM    3  N2  UNL     1      -1.485  -0.763   0.375  1.00  0.00           N  
HETATM    4  N3  UNL     1      -0.113   1.637  -0.177  1.00  0.00           N  
HETATM    5  O1  UNL     1       0.171  -0.511  -1.679  1.00  0.00           O  
HETATM    6  H1  UNL     1       1.633  -0.108   1.467  1.00  0.00           H  
HETATM    7  H2  UNL     1       2.192  -0.965   0.057  1.00  0.00           H  
HETATM    8  H3  UNL     1      -1.380  -1.407   1.169  1.00  0.00           H  
HETATM    9  H4  UNL     1      -2.159  -1.034  -0.343  1.00  0.00           H  
HETATM   10  H5  UNL     1      -0.979   1.869  -0.737  1.00  0.00           H  
HETATM   11  H6  UNL     1       0.723   2.101  -0.561  1.00  0.00           H  
CONECT    1    2    6    7
CONECT    2    3    4    5    5
CONECT    3    8    9
CONECT    4   10   11
END
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SMILES for HMDB0256488 (Phosphoramide)

NP(N)(N)=O
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INCHI for HMDB0256488 (Phosphoramide)

InChI=1S/H6N3OP/c1-5(2,3)4/h(H6,1,2,3,4)
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaH6N3OP
Average Molecular Weight95.042
Monoisotopic Molecular Weight95.024848823
IUPAC Name(diaminophosphoryl)amine
Traditional Name(diaminophosphoryl)amine
CAS Registry NumberNot Available
SMILES
NP(N)(N)=O
InChI Identifier
InChI=1S/H6N3OP/c1-5(2,3)4/h(H6,1,2,3,4)
InChI KeyDMSZORWOGDLWGN-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 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
PropertyValueSource
logP-2.7ChemAxon
pKa (Strongest Acidic)16.79ChemAxon
pKa (Strongest Basic)-0.087ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area95.13 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity19.26 m³·mol⁻¹ChemAxon
Polarizability7.25 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Phosphoramide GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-9d52816954847bb96d032021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phosphoramide 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 IDNot Available
Chemspider ID109920
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPhosphoramide
METLIN IDNot Available
PubChem Compound123317
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 ]