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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:21:33 UTC

Update Date

2021-09-26 23:05:04 UTC

HMDB ID

HMDB0252467

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fosfosal

Description

fosfosal, also known as aydolid or disdolen, 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. Based on a literature review very few articles have been published on fosfosal. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fosfosal is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fosfosal 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1572004221604442D          

 14 14  0  0  0  0            999 V2000
    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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
    1.0164    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7605    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
    1.4289    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252467

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC=CC=C1OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H7O6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)

> <INCHI_KEY>
FFKUDWZICMJVPA-UHFFFAOYSA-N

> <FORMULA>
C7H7O6P

> <MOLECULAR_WEIGHT>
218.101

> <EXACT_MASS>
217.998024943

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
17.210988523022003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(phosphonooxy)benzoic acid

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
0.6733982566666666

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.4869880728927387

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.729415795531808

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
46.168000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fosfosal

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.897   5.954   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.437   3.286   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0       2.667   4.620   0.000  0.00  0.00           P+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6    7                                                  
CONECT    6    4    5   13                                                  
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10   14                                                            
CONECT   11   14                                                            
CONECT   12   14                                                            
CONECT   13    6   14                                                       
CONECT   14   10   11   12   13                                             
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Aydolid	Kegg
2-Carboxyphenylphosphoric acid	MeSH
2-Phosphonoxybenzoic acid	MeSH
Disdolen	MeSH
Protalgia	MeSH
O-Carboxyphenyl phosphate	MeSH
O-Carboxyphenylphosphate	MeSH
O-Carboxyphenylphosphoric acid	MeSH
O-CPP CPD	MeSH
2-Phosphonooxybenzoate	Generator
Fosfosal	MeSH

Chemical Formula

C₇H₇O₆P

Average Molecular Weight

218.101

Monoisotopic Molecular Weight

217.998024943

IUPAC Name

2-(phosphonooxy)benzoic acid

Traditional Name

fosfosal

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC=CC=C1OP(O)(O)=O

InChI Identifier

InChI=1S/C7H7O6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)

InChI Key

FFKUDWZICMJVPA-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Phenyl phosphates

Alternative Parents

Substituents

Phenyl phosphate
Benzoic acid
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Benzenoid
Monocyclic benzene moiety
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.61	ALOGPS
logP	0.67	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	1.73	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	46.17 m³·mol⁻¹	ChemAxon
Polarizability	17.21 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	133.545	30932474
DeepCCS	[M-H]-	129.718	30932474
DeepCCS	[M-2H]-	167.272	30932474
DeepCCS	[M+Na]+	142.811	30932474
AllCCS	[M+H]+	147.9	32859911
AllCCS	[M+H-H2O]+	144.1	32859911
AllCCS	[M+NH4]+	151.4	32859911
AllCCS	[M+Na]+	152.4	32859911
AllCCS	[M-H]-	136.9	32859911
AllCCS	[M+Na-2H]-	137.7	32859911
AllCCS	[M+HCOO]-	138.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fosfosal	OC(=O)C1=CC=CC=C1OP(O)(O)=O	3020.4	Standard polar	33892256
Fosfosal	OC(=O)C1=CC=CC=C1OP(O)(O)=O	1776.4	Standard non polar	33892256
Fosfosal	OC(=O)C1=CC=CC=C1OP(O)(O)=O	1973.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fosfosal,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC=C1OP(=O)(O)O[Si](C)(C)C	1837.3	Semi standard non polar	33892256
Fosfosal,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC=C1OP(=O)(O)O[Si](C)(C)C	1977.0	Standard non polar	33892256
Fosfosal,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC=C1OP(=O)(O)O[Si](C)(C)C	2277.7	Standard polar	33892256
Fosfosal,2TMS,isomer #2	C[Si](C)(C)OP(=O)(OC1=CC=CC=C1C(=O)O)O[Si](C)(C)C	1884.7	Semi standard non polar	33892256
Fosfosal,2TMS,isomer #2	C[Si](C)(C)OP(=O)(OC1=CC=CC=C1C(=O)O)O[Si](C)(C)C	2054.1	Standard non polar	33892256
Fosfosal,2TMS,isomer #2	C[Si](C)(C)OP(=O)(OC1=CC=CC=C1C(=O)O)O[Si](C)(C)C	2190.5	Standard polar	33892256
Fosfosal,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC=C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1903.9	Semi standard non polar	33892256
Fosfosal,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC=C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2061.1	Standard non polar	33892256
Fosfosal,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC=C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2124.8	Standard polar	33892256
Fosfosal,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	2274.4	Semi standard non polar	33892256
Fosfosal,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	2380.8	Standard non polar	33892256
Fosfosal,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	2545.5	Standard polar	33892256
Fosfosal,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(OC1=CC=CC=C1C(=O)O)O[Si](C)(C)C(C)(C)C	2325.5	Semi standard non polar	33892256
Fosfosal,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(OC1=CC=CC=C1C(=O)O)O[Si](C)(C)C(C)(C)C	2452.9	Standard non polar	33892256
Fosfosal,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(OC1=CC=CC=C1C(=O)O)O[Si](C)(C)C(C)(C)C	2460.2	Standard polar	33892256
Fosfosal,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2463.4	Semi standard non polar	33892256
Fosfosal,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2629.9	Standard non polar	33892256
Fosfosal,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2499.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Fosfosal GC-MS (Non-derivatized) - 70eV, Positive	splash10-00y1-3930000000-d9cfcf76dbfd4890aaa1	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fosfosal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fosfosal GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fosfosal GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fosfosal GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fosfosal GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fosfosal 10V, Positive-QTOF	splash10-014i-0190000000-a7bc837065cb672876bf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fosfosal 20V, Positive-QTOF	splash10-014i-0390000000-d67d2bf2ff050196f406	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fosfosal 40V, Positive-QTOF	splash10-0udi-9400000000-026e2ffe92ceb2b5e2cb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fosfosal 10V, Negative-QTOF	splash10-004i-9230000000-f6da8d57c51c4e190679	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fosfosal 20V, Negative-QTOF	splash10-004i-9200000000-f2c73f1e403216cecf15	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fosfosal 40V, Negative-QTOF	splash10-004i-9000000000-8642729e2edcd50b25df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fosfosal 10V, Positive-QTOF	splash10-0udi-0090000000-0d4b12742130760d9ffe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fosfosal 20V, Positive-QTOF	splash10-0udi-0390000000-91144c4a90a73bbcc439	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fosfosal 40V, Positive-QTOF	splash10-00di-9800000000-d468dd851cb53a40babe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fosfosal 10V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fosfosal 20V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fosfosal 40V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3300

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3418

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for Fosfosal (HMDB0252467)

MOL for HMDB0252467 (Fosfosal)

3D MOL for HMDB0252467 (Fosfosal)

3D SDF for HMDB0252467 (Fosfosal)

3D-SDF for HMDB0252467 (Fosfosal)

PDB for HMDB0252467 (Fosfosal)

3D PDB for HMDB0252467 (Fosfosal)

SMILES for HMDB0252467 (Fosfosal)

INCHI for HMDB0252467 (Fosfosal)

Structure for HMDB0252467 (Fosfosal)

3D Structure for HMDB0252467 (Fosfosal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra