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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-29 22:47:26 UTC

Update Date

2021-09-29 22:47:26 UTC

HMDB ID

HMDB0304910

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hippuric acid sulfate

Description

Based on a literature review very few articles have been published on N-[2-oxo-2-(sulfooxy)ethyl]benzenecarboximidic acid.

Structure

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


  Mrv1652309302100482D          

 17 17  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
   -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
    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    4.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304910

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)OC(=O)CNC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO6S/c11-8(16-17(13,14)15)6-10-9(12)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,12)(H,13,14,15)

> <INCHI_KEY>
JZLRVHCBEJSYSI-UHFFFAOYSA-N

> <FORMULA>
C9H9NO6S

> <MOLECULAR_WEIGHT>
259.23

> <EXACT_MASS>
259.015058188

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
23.122844717999378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sulfo 2-(phenylformamido)acetate

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-1.90597063723158

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.933997489425249

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.188603161877717

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2478957483981188

> <JCHEM_POLAR_SURFACE_AREA>
109.77

> <JCHEM_REFRACTIVITY>
56.39630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfo (phenylformamido)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0      -2.667   9.240   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0      -4.001  10.010   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.897  10.574   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.437   7.906   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0304910
HETATM    1  O1  UNL     1       2.312   0.898  -0.922  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.615  -0.150  -0.310  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.541  -0.971   0.279  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.260  -0.345   0.004  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.969  -0.901   0.444  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.896  -1.992   1.101  1.00  0.00           O  
HETATM    7  C4  UNL     1      -2.251  -0.275   0.169  1.00  0.00           C  
HETATM    8  C5  UNL     1      -3.410  -0.885   0.636  1.00  0.00           C  
HETATM    9  C6  UNL     1      -4.647  -0.330   0.401  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.795   0.848  -0.303  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.659   1.467  -0.774  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.405   0.896  -0.530  1.00  0.00           C  
HETATM   13  O3  UNL     1       3.958  -0.477  -0.222  1.00  0.00           O  
HETATM   14  S1  UNL     1       5.186   0.476  -0.903  1.00  0.00           S  
HETATM   15  O4  UNL     1       5.181   0.352  -2.399  1.00  0.00           O  
HETATM   16  O5  UNL     1       5.019   1.935  -0.576  1.00  0.00           O  
HETATM   17  O6  UNL     1       6.674  -0.041  -0.331  1.00  0.00           O  
HETATM   18  H1  UNL     1       1.677  -1.166   1.362  1.00  0.00           H  
HETATM   19  H2  UNL     1       1.612  -1.982  -0.212  1.00  0.00           H  
HETATM   20  H3  UNL     1       0.218   0.548  -0.536  1.00  0.00           H  
HETATM   21  H4  UNL     1      -3.279  -1.812   1.189  1.00  0.00           H  
HETATM   22  H5  UNL     1      -5.499  -0.879   0.806  1.00  0.00           H  
HETATM   23  H6  UNL     1      -5.783   1.264  -0.475  1.00  0.00           H  
HETATM   24  H7  UNL     1      -3.747   2.390  -1.328  1.00  0.00           H  
HETATM   25  H8  UNL     1      -1.552   1.404  -0.910  1.00  0.00           H  
HETATM   26  H9  UNL     1       6.639  -0.271   0.634  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4   18   19
CONECT    4    5   20
CONECT    5    6    6    7
CONECT    7    8    8   12
CONECT    8    9   21
CONECT    9   10   10   22
CONECT   10   11   23
CONECT   11   12   12   24
CONECT   12   25
CONECT   13   14
CONECT   14   15   15   16   16
CONECT   14   17
CONECT   17   26
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[2-oxo-2-(Sulfooxy)ethyl]benzenecarboximidate	Generator
N-[2-oxo-2-(Sulphooxy)ethyl]benzenecarboximidate	Generator
N-[2-oxo-2-(Sulphooxy)ethyl]benzenecarboximidic acid	Generator

Chemical Formula

C₉H₉NO₆S

Average Molecular Weight

259.23

Monoisotopic Molecular Weight

259.015058188

IUPAC Name

sulfo 2-(phenylformamido)acetate

Traditional Name

sulfo (phenylformamido)acetate

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)OC(=O)CNC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C9H9NO6S/c11-8(16-17(13,14)15)6-10-9(12)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,12)(H,13,14,15)

InChI Key

JZLRVHCBEJSYSI-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Not Available

Not Available

Not Available

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	-1	ALOGPS
logP	-1.9	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	109.77 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	56.4 m³·mol⁻¹	ChemAxon
Polarizability	23.12 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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
AllCCS	[M+H]+	154.512	32859911
AllCCS	[M+H-H2O]+	150.939	32859911
AllCCS	[M+Na]+	158.782	32859911
AllCCS	[M+NH4]+	157.828	32859911
AllCCS	[M-H]-	150.89	32859911
AllCCS	[M+Na-2H]-	151.11	32859911
AllCCS	[M+HCOO]-	151.448	32859911
DeepCCS	[M+H]+	149.246	30932474
DeepCCS	[M-H]-	146.85	30932474
DeepCCS	[M-2H]-	179.869	30932474
DeepCCS	[M+Na]+	155.158	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hippuric acid sulfate,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC(=O)CNC(=O)C1=CC=CC=C1	2285.0	Semi standard non polar	33892256
Hippuric acid sulfate,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC(=O)CNC(=O)C1=CC=CC=C1	2273.6	Standard non polar	33892256
Hippuric acid sulfate,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC(=O)CNC(=O)C1=CC=CC=C1	3342.2	Standard polar	33892256
Hippuric acid sulfate,1TMS,isomer #2	C[Si](C)(C)N(CC(=O)OS(=O)(=O)O)C(=O)C1=CC=CC=C1	2212.3	Semi standard non polar	33892256
Hippuric acid sulfate,1TMS,isomer #2	C[Si](C)(C)N(CC(=O)OS(=O)(=O)O)C(=O)C1=CC=CC=C1	2268.9	Standard non polar	33892256
Hippuric acid sulfate,1TMS,isomer #2	C[Si](C)(C)N(CC(=O)OS(=O)(=O)O)C(=O)C1=CC=CC=C1	3445.4	Standard polar	33892256
Hippuric acid sulfate,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2228.9	Semi standard non polar	33892256
Hippuric acid sulfate,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2388.4	Standard non polar	33892256
Hippuric acid sulfate,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C	3087.1	Standard polar	33892256
Hippuric acid sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)CNC(=O)C1=CC=CC=C1	2514.6	Semi standard non polar	33892256
Hippuric acid sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)CNC(=O)C1=CC=CC=C1	2545.2	Standard non polar	33892256
Hippuric acid sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)CNC(=O)C1=CC=CC=C1	3349.1	Standard polar	33892256
Hippuric acid sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC(=O)OS(=O)(=O)O)C(=O)C1=CC=CC=C1	2455.3	Semi standard non polar	33892256
Hippuric acid sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC(=O)OS(=O)(=O)O)C(=O)C1=CC=CC=C1	2533.6	Standard non polar	33892256
Hippuric acid sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC(=O)OS(=O)(=O)O)C(=O)C1=CC=CC=C1	3481.8	Standard polar	33892256
Hippuric acid sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2655.6	Semi standard non polar	33892256
Hippuric acid sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2912.5	Standard non polar	33892256
Hippuric acid sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3165.3	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hippuric acid sulfate 10V, Positive-QTOF	splash10-0bt9-0930000000-e96d9ce31c451071a6da	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hippuric acid sulfate 20V, Positive-QTOF	splash10-0a6r-3900000000-48e717ad25d2a8e03da7	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hippuric acid sulfate 40V, Positive-QTOF	splash10-056r-9600000000-ede659d7e46dfadd482d	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hippuric acid sulfate 10V, Negative-QTOF	splash10-0a4i-0090000000-b84a2e6db9d0f539b4f1	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hippuric acid sulfate 20V, Negative-QTOF	splash10-0002-9000000000-b427a7756f10c58e2353	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hippuric acid sulfate 40V, Negative-QTOF	splash10-0002-9000000000-073e595b7c7fdd9844d4	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129776882

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

Correia MSP, Jain A, Alotaibi W, Young Tie Yang P, Rodriguez-Mateos A, Globisch D: Comparative dietary sulfated metabolome analysis reveals unknown metabolic interactions of the gut microbiome and the human host. Free Radic Biol Med. 2020 Nov 20;160:745-754. doi: 10.1016/j.freeradbiomed.2020.09.006. Epub 2020 Sep 11. [PubMed:32927015 ]

Showing metabocard for Hippuric acid sulfate (HMDB0304910)

MOL for HMDB0304910 (Hippuric acid sulfate)

3D MOL for HMDB0304910 (Hippuric acid sulfate)

3D SDF for HMDB0304910 (Hippuric acid sulfate)

3D-SDF for HMDB0304910 (Hippuric acid sulfate)

PDB for HMDB0304910 (Hippuric acid sulfate)

3D PDB for HMDB0304910 (Hippuric acid sulfate)

SMILES for HMDB0304910 (Hippuric acid sulfate)

INCHI for HMDB0304910 (Hippuric acid sulfate)

Structure for HMDB0304910 (Hippuric acid sulfate)

3D Structure for HMDB0304910 (Hippuric acid sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra