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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-29 22:46:32 UTC
Update Date2022-09-22 18:35:14 UTC
HMDB IDHMDB0304909
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Hydroxyhippuric acid sulfate
Description3-hydroxyhippuric acid sulfate belongs to the class of organic compounds known as hippuric acids and derivatives. Hippuric acids and derivatives are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine. Based on a literature review very few articles have been published on 3-hydroxyhippuric acid sulfate.
Structure
Thumb
Synonyms
ValueSource
3-Hydroxyhippate sulfateGenerator
3-Hydroxyhippate sulphateGenerator
3-Hydroxyhippic acid sulfuric acidGenerator
3-Hydroxyhippic acid sulphuric acidGenerator
Chemical FormulaC9H9NO7S
Average Molecular Weight275.23
Monoisotopic Molecular Weight275.009972808
IUPAC Namesulfo 2-(N-hydroxy-1-phenylformamido)acetate
Traditional Namesulfo (N-hydroxy-1-phenylformamido)acetate
CAS Registry NumberNot Available
SMILES
ON(CC(=O)OS(O)(=O)=O)C(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C9H9NO7S/c11-8(17-18(14,15)16)6-10(13)9(12)7-4-2-1-3-5-7/h1-5,13H,6H2,(H,14,15,16)
InChI KeyZYEMKIHYSVDTSN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hippuric acids and derivatives. Hippuric acids and derivatives are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentHippuric acids and derivatives
Alternative Parents
Substituents
  • Hippuric acid or derivatives
  • Alpha-amino acid or derivatives
  • Benzoyl
  • Sulfuric acid ester
  • Sulfuric acid monoester
  • Organic sulfuric acid or derivatives
  • Hydroxamic acid
  • Carboxylic acid salt
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
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-0.72ALOGPS
logP0.047ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)-2.2ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area121.21 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity58.16 m³·mol⁻¹ChemAxon
Polarizability23.62 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+157.66532859911
AllCCS[M+H-H2O]+154.21732859911
AllCCS[M+Na]+161.78332859911
AllCCS[M+NH4]+160.86332859911
AllCCS[M-H]-153.16132859911
AllCCS[M+Na-2H]-153.27732859911
AllCCS[M+HCOO]-153.50532859911
DeepCCS[M+H]+153.86530932474
DeepCCS[M-H]-151.47230932474
DeepCCS[M-2H]-184.48630932474
DeepCCS[M+Na]+159.92330932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Hydroxyhippuric acid sulfate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC(=O)CN(O)C(=O)C1=CC=CC=C12304.2Semi standard non polar33892256
3-Hydroxyhippuric acid sulfate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC(=O)CN(O)C(=O)C1=CC=CC=C12321.1Standard non polar33892256
3-Hydroxyhippuric acid sulfate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC(=O)CN(O)C(=O)C1=CC=CC=C13525.5Standard polar33892256
3-Hydroxyhippuric acid sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)CN(O)C(=O)C1=CC=CC=C12532.6Semi standard non polar33892256
3-Hydroxyhippuric acid sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)CN(O)C(=O)C1=CC=CC=C12588.2Standard non polar33892256
3-Hydroxyhippuric acid sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)CN(O)C(=O)C1=CC=CC=C13499.3Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyhippuric acid sulfate 10V, Positive-QTOFsplash10-0a4i-0900000000-dd2b67f62edca92722332021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyhippuric acid sulfate 20V, Positive-QTOFsplash10-0a4i-0900000000-e5615f151cc34df9906d2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyhippuric acid sulfate 40V, Positive-QTOFsplash10-0pdi-9400000000-e3af41d6843301336b142021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyhippuric acid sulfate 10V, Negative-QTOFsplash10-00xs-4950000000-082a5cf56511bde362f22021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyhippuric acid sulfate 20V, Negative-QTOFsplash10-0002-9000000000-96e28824a6b3296e1ed02021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyhippuric acid sulfate 40V, Negative-QTOFsplash10-0002-9100000000-7a5607c015e24fec40132021-10-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound129830950
PDB IDNot Available
ChEBI ID149604
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. 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 ]