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Showing metabocard for Phosphoramidic acid (HMDB0256489)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:58:58 UTC
Update Date2021-09-26 23:12:09 UTC
HMDB IDHMDB0256489
Secondary Accession NumbersNone
Metabolite Identification
Common NamePhosphoramidic acid
DescriptionPhosphoramidic acid, also known as amidophosphoric acid or phosphoramide, belongs to the class of inorganic compounds known as non-metal phosphonates. These are inorganic non-metallic compounds containing a phosphonate as its largest oxoanion. Based on a literature review a significant number of articles have been published on Phosphoramidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phosphoramidic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phosphoramidic acid 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 HMDB0256489 (Phosphoramidic acid)


  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 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  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 HMDB0256489 (Phosphoramidic acid)

HMDB0256489
     RDKit          3D
Phosphoramidic acid
  9  8  0  0  0  0  0  0  0  0999 V2000
    1.4009   -0.2889    0.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481   -0.1295   -0.4293 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.5788   -1.1511   -1.4624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902    1.4531   -0.9364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351   -0.3966    0.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968    0.6572    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066   -0.9258    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609    2.0356   -0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -1.2540    0.9069 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
  1  6  1  0
  1  7  1  0
  4  8  1  0
  5  9  1  0
M  END
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3D SDF for HMDB0256489 (Phosphoramidic acid)


  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 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  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256489

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/H4NO3P/c1-5(2,3)4/h(H4,1,2,3,4)

> <INCHI_KEY>
PTMHPRAIXMAOOB-UHFFFAOYSA-N

> <FORMULA>
H4NO3P

> <MOLECULAR_WEIGHT>
97.01

> <EXACT_MASS>
96.992879991

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
6.282170673902042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aminophosphonic acid

> <JCHEM_LOGP>
-1.5949797696666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.6433374485524865

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.053236011639924

> <JCHEM_PKA_STRONGEST_BASIC>
-7.89264404840402

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
16.1873

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
phosphoramidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0256489 (Phosphoramidic acid)

HMDB0256489
     RDKit          3D
Phosphoramidic acid
  9  8  0  0  0  0  0  0  0  0999 V2000
    1.4009   -0.2889    0.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481   -0.1295   -0.4293 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.5788   -1.1511   -1.4624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902    1.4531   -0.9364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351   -0.3966    0.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968    0.6572    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066   -0.9258    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609    2.0356   -0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -1.2540    0.9069 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
  1  6  1  0
  1  7  1  0
  4  8  1  0
  5  9  1  0
M  END
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PDB for HMDB0256489 (Phosphoramidic acid)

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  O   UNK     0       3.080  -0.000   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+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 HMDB0256489 (Phosphoramidic acid)

COMPND    HMDB0256489
HETATM    1  N1  UNL     1       1.401  -0.289   0.073  1.00  0.00           N  
HETATM    2  P1  UNL     1      -0.248  -0.129  -0.429  1.00  0.00           P  
HETATM    3  O1  UNL     1      -0.579  -1.151  -1.462  1.00  0.00           O  
HETATM    4  O2  UNL     1      -0.590   1.453  -0.936  1.00  0.00           O  
HETATM    5  O3  UNL     1      -1.235  -0.397   0.927  1.00  0.00           O  
HETATM    6  H1  UNL     1       1.797   0.657   0.197  1.00  0.00           H  
HETATM    7  H2  UNL     1       1.507  -0.926   0.872  1.00  0.00           H  
HETATM    8  H3  UNL     1      -0.361   2.036  -0.147  1.00  0.00           H  
HETATM    9  H4  UNL     1      -1.691  -1.254   0.907  1.00  0.00           H  
CONECT    1    2    6    7
CONECT    2    3    3    4    5
CONECT    4    8
CONECT    5    9
END
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SMILES for HMDB0256489 (Phosphoramidic acid)

NP(O)(O)=O
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INCHI for HMDB0256489 (Phosphoramidic acid)

InChI=1S/H4NO3P/c1-5(2,3)4/h(H4,1,2,3,4)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[p(NH2)O(OH)2]ChEBI
Amidophosphoric acidChEBI
H2NH2PO3ChEBI
PhosphoramideChEBI
AmidophosphateGenerator
PhosphoramidateGenerator
Phosphoramidic acid, sodium saltHMDB
Potassium phosphoramidateHMDB
Chemical FormulaH4NO3P
Average Molecular Weight97.01
Monoisotopic Molecular Weight96.992879991
IUPAC Nameaminophosphonic acid
Traditional Namephosphoramidic acid
CAS Registry NumberNot Available
SMILES
NP(O)(O)=O
InChI Identifier
InChI=1S/H4NO3P/c1-5(2,3)4/h(H4,1,2,3,4)
InChI KeyPTMHPRAIXMAOOB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as non-metal phosphonates. These are inorganic non-metallic compounds containing a phosphonate as its largest oxoanion.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassNon-metal oxoanionic compounds
Sub ClassNon-metal phosphonates
Direct ParentNon-metal phosphonates
Alternative Parents
Substituents
  • Non-metal phosphonate
  • Inorganic oxide
Molecular FrameworkNot Available
External Descriptors
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-1.6ChemAxon
pKa (Strongest Acidic)3.05ChemAxon
pKa (Strongest Basic)-7.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.55 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity16.19 m³·mol⁻¹ChemAxon
Polarizability6.28 ųChemAxon
Number of Rings0ChemAxon
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]+120.66630932474
DeepCCS[M-H]-118.04330932474
DeepCCS[M-2H]-154.2830932474
DeepCCS[M+Na]+128.81330932474
AllCCS[M+H]+117.232859911
AllCCS[M+H-H2O]+112.832859911
AllCCS[M+NH4]+121.232859911
AllCCS[M+Na]+122.432859911
AllCCS[M-H]-131.132859911
AllCCS[M+Na-2H]-136.932859911
AllCCS[M+HCOO]-143.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Phosphoramidic acidNP(O)(O)=O2214.2Standard polar33892256
Phosphoramidic acidNP(O)(O)=O1117.9Standard non polar33892256
Phosphoramidic acidNP(O)(O)=O1289.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Phosphoramidic acid,1TMS,isomer #1C[Si](C)(C)OP(N)(=O)O1232.2Semi standard non polar33892256
Phosphoramidic acid,1TMS,isomer #1C[Si](C)(C)OP(N)(=O)O1170.8Standard non polar33892256
Phosphoramidic acid,1TMS,isomer #1C[Si](C)(C)OP(N)(=O)O2115.9Standard polar33892256
Phosphoramidic acid,1TMS,isomer #2C[Si](C)(C)NP(=O)(O)O1331.0Semi standard non polar33892256
Phosphoramidic acid,1TMS,isomer #2C[Si](C)(C)NP(=O)(O)O1219.2Standard non polar33892256
Phosphoramidic acid,1TMS,isomer #2C[Si](C)(C)NP(=O)(O)O1796.9Standard polar33892256
Phosphoramidic acid,2TMS,isomer #1C[Si](C)(C)OP(N)(=O)O[Si](C)(C)C1281.9Semi standard non polar33892256
Phosphoramidic acid,2TMS,isomer #1C[Si](C)(C)OP(N)(=O)O[Si](C)(C)C1270.1Standard non polar33892256
Phosphoramidic acid,2TMS,isomer #1C[Si](C)(C)OP(N)(=O)O[Si](C)(C)C1897.1Standard polar33892256
Phosphoramidic acid,2TMS,isomer #2C[Si](C)(C)NP(=O)(O)O[Si](C)(C)C1359.8Semi standard non polar33892256
Phosphoramidic acid,2TMS,isomer #2C[Si](C)(C)NP(=O)(O)O[Si](C)(C)C1271.6Standard non polar33892256
Phosphoramidic acid,2TMS,isomer #2C[Si](C)(C)NP(=O)(O)O[Si](C)(C)C1495.2Standard polar33892256
Phosphoramidic acid,2TMS,isomer #3C[Si](C)(C)N([Si](C)(C)C)P(=O)(O)O1424.5Semi standard non polar33892256
Phosphoramidic acid,2TMS,isomer #3C[Si](C)(C)N([Si](C)(C)C)P(=O)(O)O1356.6Standard non polar33892256
Phosphoramidic acid,2TMS,isomer #3C[Si](C)(C)N([Si](C)(C)C)P(=O)(O)O1646.5Standard polar33892256
Phosphoramidic acid,3TMS,isomer #1C[Si](C)(C)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1346.7Semi standard non polar33892256
Phosphoramidic acid,3TMS,isomer #1C[Si](C)(C)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1373.6Standard non polar33892256
Phosphoramidic acid,3TMS,isomer #1C[Si](C)(C)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1361.6Standard polar33892256
Phosphoramidic acid,3TMS,isomer #2C[Si](C)(C)OP(=O)(O)N([Si](C)(C)C)[Si](C)(C)C1429.3Semi standard non polar33892256
Phosphoramidic acid,3TMS,isomer #2C[Si](C)(C)OP(=O)(O)N([Si](C)(C)C)[Si](C)(C)C1424.3Standard non polar33892256
Phosphoramidic acid,3TMS,isomer #2C[Si](C)(C)OP(=O)(O)N([Si](C)(C)C)[Si](C)(C)C1499.3Standard polar33892256
Phosphoramidic acid,4TMS,isomer #1C[Si](C)(C)OP(=O)(O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1440.6Semi standard non polar33892256
Phosphoramidic acid,4TMS,isomer #1C[Si](C)(C)OP(=O)(O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1524.2Standard non polar33892256
Phosphoramidic acid,4TMS,isomer #1C[Si](C)(C)OP(=O)(O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1423.2Standard polar33892256
Phosphoramidic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(N)(=O)O1484.9Semi standard non polar33892256
Phosphoramidic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(N)(=O)O1414.8Standard non polar33892256
Phosphoramidic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(N)(=O)O2337.1Standard polar33892256
Phosphoramidic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NP(=O)(O)O1559.0Semi standard non polar33892256
Phosphoramidic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NP(=O)(O)O1483.0Standard non polar33892256
Phosphoramidic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NP(=O)(O)O1924.3Standard polar33892256
Phosphoramidic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(N)(=O)O[Si](C)(C)C(C)(C)C1737.1Semi standard non polar33892256
Phosphoramidic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(N)(=O)O[Si](C)(C)C(C)(C)C1689.0Standard non polar33892256
Phosphoramidic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(N)(=O)O[Si](C)(C)C(C)(C)C2214.9Standard polar33892256
Phosphoramidic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NP(=O)(O)O[Si](C)(C)C(C)(C)C1829.9Semi standard non polar33892256
Phosphoramidic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NP(=O)(O)O[Si](C)(C)C(C)(C)C1692.2Standard non polar33892256
Phosphoramidic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NP(=O)(O)O[Si](C)(C)C(C)(C)C1767.4Standard polar33892256
Phosphoramidic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O1847.6Semi standard non polar33892256
Phosphoramidic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O1771.8Standard non polar33892256
Phosphoramidic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O1870.5Standard polar33892256
Phosphoramidic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1991.4Semi standard non polar33892256
Phosphoramidic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1946.6Standard non polar33892256
Phosphoramidic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1760.3Standard polar33892256
Phosphoramidic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2077.7Semi standard non polar33892256
Phosphoramidic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2028.3Standard non polar33892256
Phosphoramidic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1856.8Standard polar33892256
Phosphoramidic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2262.3Semi standard non polar33892256
Phosphoramidic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2273.4Standard non polar33892256
Phosphoramidic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1873.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Phosphoramidic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-004j-9000000000-2bc8b3be624981e027552021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phosphoramidic acid 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 ID58617
KEGG Compound IDC02306
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPhosphoramidate
METLIN IDNot Available
PubChem Compound65107
PDB IDNot Available
ChEBI ID15907
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 ]