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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:01:16 UTC
Update Date2022-03-07 02:56:14 UTC
HMDB IDHMDB0039533
Secondary Accession Numbers
  • HMDB39533
Metabolite Identification
Common Name(E)-10-Hydroxy-8-decenoic acid
Description(E)-10-Hydroxy-8-decenoic acid, also known as 10-hydroxy-8E-decenoate, belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain (E)-10-Hydroxy-8-decenoic acid has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make (e)-10-hydroxy-8-decenoic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E)-10-Hydroxy-8-decenoic acid.
Structure
Data?1563863392
Synonyms
ValueSource
(e)-10-Hydroxy-8-decenoateGenerator
10-Hydroxy-8-decenoic acid, (e)-isomerHMDB
10-Hydroxy-8E-decenoateHMDB
10-Hydroxy-8-decenoic acidHMDB
Chemical FormulaC10H18O3
Average Molecular Weight186.2481
Monoisotopic Molecular Weight186.125594442
IUPAC Name(8E)-10-hydroxydec-8-enoic acid
Traditional Name(8E)-10-hydroxydec-8-enoic acid
CAS Registry Number106541-97-3
SMILES
OC\C=C\CCCCCCC(O)=O
InChI Identifier
InChI=1S/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h5,7,11H,1-4,6,8-9H2,(H,12,13)/b7-5+
InChI KeyRCXJFGCVOBRFEH-FNORWQNLSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassHydroxy acids and derivatives
Sub ClassMedium-chain hydroxy acids and derivatives
Direct ParentMedium-chain hydroxy acids and derivatives
Alternative Parents
Substituents
  • Medium-chain hydroxy acid
  • Medium-chain fatty acid
  • Hydroxy fatty acid
  • Straight chain fatty acid
  • Fatty acyl
  • Fatty acid
  • Unsaturated fatty acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility4173 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.6 g/LALOGPS
logP2.27ALOGPS
logP1.95ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)4.89ChemAxon
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity52.37 m³·mol⁻¹ChemAxon
Polarizability21.89 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+146.89731661259
DarkChem[M-H]-144.98731661259
DeepCCS[M+H]+142.73330932474
DeepCCS[M-H]-138.86530932474
DeepCCS[M-2H]-175.8230932474
DeepCCS[M+Na]+151.55830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(E)-10-Hydroxy-8-decenoic acidOC\C=C\CCCCCCC(O)=O2766.9Standard polar33892256
(E)-10-Hydroxy-8-decenoic acidOC\C=C\CCCCCCC(O)=O1568.5Standard non polar33892256
(E)-10-Hydroxy-8-decenoic acidOC\C=C\CCCCCCC(O)=O1660.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(E)-10-Hydroxy-8-decenoic acid,1TMS,isomer #1C[Si](C)(C)OC/C=C/CCCCCCC(=O)O1764.2Semi standard non polar33892256
(E)-10-Hydroxy-8-decenoic acid,1TMS,isomer #2C[Si](C)(C)OC(=O)CCCCCC/C=C/CO1676.8Semi standard non polar33892256
(E)-10-Hydroxy-8-decenoic acid,2TMS,isomer #1C[Si](C)(C)OC/C=C/CCCCCCC(=O)O[Si](C)(C)C1825.5Semi standard non polar33892256
(E)-10-Hydroxy-8-decenoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC/C=C/CCCCCCC(=O)O1993.4Semi standard non polar33892256
(E)-10-Hydroxy-8-decenoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCCCCC/C=C/CO1906.9Semi standard non polar33892256
(E)-10-Hydroxy-8-decenoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC/C=C/CCCCCCC(=O)O[Si](C)(C)C(C)(C)C2270.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (E)-10-Hydroxy-8-decenoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-000f-9400000000-183de9a4184d36b1fcfd2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-10-Hydroxy-8-decenoic acid GC-MS (2 TMS) - 70eV, Positivesplash10-00tu-5921000000-2c81e63392fd10f087c52017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-10-Hydroxy-8-decenoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-10-Hydroxy-8-decenoic acid 10V, Positive-QTOFsplash10-014r-0900000000-b96a9c1d31c9470463172016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-10-Hydroxy-8-decenoic acid 20V, Positive-QTOFsplash10-0gi0-2900000000-6555bb554012677644212016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-10-Hydroxy-8-decenoic acid 40V, Positive-QTOFsplash10-0a59-9200000000-3051b8386989383218a62016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-10-Hydroxy-8-decenoic acid 10V, Negative-QTOFsplash10-000i-0900000000-6771fd18c7a0b3382bb02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-10-Hydroxy-8-decenoic acid 20V, Negative-QTOFsplash10-05n0-1900000000-464a0c5ce8ea5e8966ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-10-Hydroxy-8-decenoic acid 40V, Negative-QTOFsplash10-0a4l-9400000000-eedc911edfd9871a3f592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-10-Hydroxy-8-decenoic acid 10V, Negative-QTOFsplash10-000i-0900000000-7bd66655be0eeac08a702021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-10-Hydroxy-8-decenoic acid 20V, Negative-QTOFsplash10-00kr-1900000000-ea55c944b151feab80892021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-10-Hydroxy-8-decenoic acid 40V, Negative-QTOFsplash10-0a4l-9200000000-e58d778f40fca4213f612021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-10-Hydroxy-8-decenoic acid 10V, Positive-QTOFsplash10-00li-9800000000-82069b00683f16bb92f02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-10-Hydroxy-8-decenoic acid 20V, Positive-QTOFsplash10-067i-9100000000-e637b47ee0960023752d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-10-Hydroxy-8-decenoic acid 40V, Positive-QTOFsplash10-066u-9000000000-f81f4a1067d7cffe74e62021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019149
KNApSAcK IDNot Available
Chemspider ID4472166
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5312741
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1878131
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .