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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2022-08-24 16:08:05 UTC

Update Date

2022-08-24 16:08:05 UTC

HMDB ID

HMDB0341071

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Hydroxyhippuric acid sulfate

Description

4-Hydroxyhippuric acid sulfate, also known as 4-hydroxyhippate sulphate, belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine. Based on a literature review very few articles have been published on 4-Hydroxyhippuric acid sulfate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652308242218442D          

 18 18  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341071

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO7S/c11-8(12)5-10-9(13)6-1-3-7(4-2-6)17-18(14,15)16/h1-4H,5H2,(H,10,13)(H,11,12)(H,14,15,16)

> <INCHI_KEY>
LNRQNKYUPKHWHZ-UHFFFAOYSA-N

> <FORMULA>
C9H9NO7S

> <MOLECULAR_WEIGHT>
275.23

> <EXACT_MASS>
275.009972808

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.83557433146496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4-(sulfooxy)phenyl]formamido}acetic acid

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-2.29817558449805

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.8058925026992263

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3658615755863375

> <JCHEM_PKA_STRONGEST_BASIC>
-1.202041714139312

> <JCHEM_POLAR_SURFACE_AREA>
130.0

> <JCHEM_REFRACTIVITY>
58.09040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[4-(sulfooxy)phenyl]formamido}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-AUG-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-AUG-22         0                                  
HETATM    1  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.001  -5.390   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0      12.003  -6.930   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0      13.337  -6.160   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      12.773  -8.264   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      11.233  -5.596   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17   11   18                                                       
CONECT   18   17    8                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Hydroxyhippate sulfate	Generator
4-Hydroxyhippate sulphate	Generator
4-Hydroxyhippic acid sulfuric acid	Generator
4-Hydroxyhippic acid sulphuric acid	Generator

Chemical Formula

C₉H₉NO₇S

Average Molecular Weight

275.23

Monoisotopic Molecular Weight

275.009972808

IUPAC Name

2-{[4-(sulfooxy)phenyl]formamido}acetic acid

Traditional Name

{[4-(sulfooxy)phenyl]formamido}acetic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C9H9NO7S/c11-8(12)5-10-9(13)6-1-3-7(4-2-6)17-18(14,15)16/h1-4H,5H2,(H,10,13)(H,11,12)(H,14,15,16)

InChI Key

LNRQNKYUPKHWHZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hippuric acids

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Hippuric acid
Phenylsulfate
Arylsulfate
Alpha-amino acid or derivatives
Phenoxy compound
Benzoyl
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	-1.2	ALOGPS
logP	-2.3	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	58.09 m³·mol⁻¹	ChemAxon
Polarizability	23.84 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 Kovats Retention Indices

Not Available

Spectra

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

154706782

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

Not Available

Showing metabocard for 4-Hydroxyhippuric acid sulfate (HMDB0341071)

MOL for HMDB0341071 (4-Hydroxyhippuric acid sulfate)

3D MOL for HMDB0341071 (4-Hydroxyhippuric acid sulfate)

3D SDF for HMDB0341071 (4-Hydroxyhippuric acid sulfate)

3D-SDF for HMDB0341071 (4-Hydroxyhippuric acid sulfate)

PDB for HMDB0341071 (4-Hydroxyhippuric acid sulfate)

3D PDB for HMDB0341071 (4-Hydroxyhippuric acid sulfate)

SMILES for HMDB0341071 (4-Hydroxyhippuric acid sulfate)

INCHI for HMDB0341071 (4-Hydroxyhippuric acid sulfate)

Structure for HMDB0341071 (4-Hydroxyhippuric acid sulfate)

3D Structure for HMDB0341071 (4-Hydroxyhippuric acid sulfate)

Predicted Kovats Retention Indices