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Showing metabocard for 5-(Hydroxyphenyl)-gamma-valerolactone-O-sulphate (HMDB0059993)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-04-09 21:18:25 UTC
Update Date2021-09-14 14:58:08 UTC
HMDB IDHMDB0059993
Secondary Accession Numbers
  • HMDB59993
Metabolite Identification
Common Name5-(Hydroxyphenyl)-gamma-valerolactone-O-sulphate
Description5-(Hydroxyphenyl)-gamma-valerolactone-O-sulphate belongs to the family of Substituted Benzenes. These are aromatic compounds containing a benzene substituted at one or more positions.
Structure
Data?1563866002
MOLSDFPDBSMILESInChI

MOL for HMDB0059993 (5-(Hydroxyphenyl)-gamma-valerolactone-O-sulphate)

Not Available

3D MOL for HMDB0059993 (5-(Hydroxyphenyl)-gamma-valerolactone-O-sulphate)

Not Available

3D SDF for HMDB0059993 (5-(Hydroxyphenyl)-gamma-valerolactone-O-sulphate)

Not Available

3D-SDF for HMDB0059993 (5-(Hydroxyphenyl)-gamma-valerolactone-O-sulphate)

Not Available

PDB for HMDB0059993 (5-(Hydroxyphenyl)-gamma-valerolactone-O-sulphate)

Not Available

3D PDB for HMDB0059993 (5-(Hydroxyphenyl)-gamma-valerolactone-O-sulphate)

Not Available

SMILES for HMDB0059993 (5-(Hydroxyphenyl)-gamma-valerolactone-O-sulphate)

Not Available

INCHI for HMDB0059993 (5-(Hydroxyphenyl)-gamma-valerolactone-O-sulphate)

Not Available
View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC11H12O6S
Average Molecular Weight272.274
Monoisotopic Molecular Weight272.035458806
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILESNot Available
InChI Identifier
InChI=1S/C11H12O6S/c12-11-5-4-9(16-11)6-8-2-1-3-10(7-8)17-18(13,14)15/h1-3,7,9H,4-6H2,(H,13,14,15)
InChI KeyDPRDYFJWDRNYAZ-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
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 Properties
Predicted Molecular PropertiesNot Available
Predicted Chromatographic Properties

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.93 minutes32390414
Predicted by Siyang on May 30, 202212.6586 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.09 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1808.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid369.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid150.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid211.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid169.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid473.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid519.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)94.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1065.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid415.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1336.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid301.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid339.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate395.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA241.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water122.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-(Hydroxyphenyl)-gamma-valerolactone-O-sulphateOS(=O)(=O)OC1=CC=CC(CC2CCC(=O)O2)=C13690.4Standard polar33892256
5-(Hydroxyphenyl)-gamma-valerolactone-O-sulphateOS(=O)(=O)OC1=CC=CC(CC2CCC(=O)O2)=C12121.2Standard non polar33892256
5-(Hydroxyphenyl)-gamma-valerolactone-O-sulphateOS(=O)(=O)OC1=CC=CC(CC2CCC(=O)O2)=C12393.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-(Hydroxyphenyl)-gamma-valerolactone-O-sulphate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC1=CC=CC(CC2CCC(=O)O2)=C12354.6Semi standard non polar33892256
5-(Hydroxyphenyl)-gamma-valerolactone-O-sulphate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC1=CC=CC(CC2CCC(=O)O2)=C12248.4Standard non polar33892256
5-(Hydroxyphenyl)-gamma-valerolactone-O-sulphate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC1=CC=CC(CC2CCC(=O)O2)=C13332.5Standard polar33892256
5-(Hydroxyphenyl)-gamma-valerolactone-O-sulphate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC(CC2CCC(=O)O2)=C12606.5Semi standard non polar33892256
5-(Hydroxyphenyl)-gamma-valerolactone-O-sulphate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC(CC2CCC(=O)O2)=C12512.3Standard non polar33892256
5-(Hydroxyphenyl)-gamma-valerolactone-O-sulphate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC(CC2CCC(=O)O2)=C13372.4Standard polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)MaleNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
External LinksNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. van der Hooft JJ, de Vos RC, Mihaleva V, Bino RJ, Ridder L, de Roo N, Jacobs DM, van Duynhoven JP, Vervoort J: Structural elucidation and quantification of phenolic conjugates present in human urine after tea intake. Anal Chem. 2012 Aug 21;84(16):7263-71. doi: 10.1021/ac3017339. Epub 2012 Aug 2. [PubMed:22827565 ]