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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 04:37:25 UTC
Update Date2022-03-07 03:17:56 UTC
HMDB IDHMDB0062596
Secondary Accession Numbers
  • HMDB62596
Metabolite Identification
Common Name(7R)-7-hydroxyoctanoic Acid
Description(7R)-7-hydroxyoctanoic Acid is also known as (-)-7-Hydroxycaprylate. (7R)-7-hydroxyoctanoic Acid is considered to be soluble (in water) and acidic. (7R)-7-hydroxyoctanoic Acid can be synthesized from octanoic acid. (7R)-7-hydroxyoctanoic Acid can be synthesized into icas#14 and ascr#14. (7R)-7-hydroxyoctanoic Acid is a fatty acid lipid molecule
Structure
Data?1563866334
Synonyms
ValueSource
(-)-7-Hydroxycaprylic acidChEBI
(-)-7-Hydroxyoctanoic acidChEBI
(7R)-(-)-7-Hydroxycaprylic acidChEBI
(7R)-(-)-7-Hydroxyoctanoic acidChEBI
(7R)-7-Hydroxycaprylic acidChEBI
(-)-7-HydroxycaprylateGenerator
(-)-7-HydroxyoctanoateGenerator
(7R)-(-)-7-HydroxycaprylateGenerator
(7R)-(-)-7-HydroxyoctanoateGenerator
(7R)-7-HydroxycaprylateGenerator
(7R)-7-HydroxyoctanoateGenerator
Chemical FormulaC8H16O3
Average Molecular Weight160.213
Monoisotopic Molecular Weight160.109944375
IUPAC Name(7R)-7-hydroxyoctanoic acid
Traditional Name(-)-(R)-7-hydroxyoctanoic acid
CAS Registry NumberNot Available
SMILES
[H][C@](C)(O)CCCCCC(O)=O
InChI Identifier
InChI=1S/C8H16O3/c1-7(9)5-3-2-4-6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m1/s1
InChI KeyOFCMTSZRXXFMBQ-SSDOTTSWSA-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
  • Fatty acyl
  • Fatty acid
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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 Solubility12.5 g/lALOGPS
LogP1.33ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.33ALOGPS
logP1.24ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)4.87ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity42.02 m³·mol⁻¹ChemAxon
Polarizability18.17 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]+136.6531661259
DarkChem[M-H]-133.78131661259
DeepCCS[M+H]+139.03630932474
DeepCCS[M-H]-135.90930932474
DeepCCS[M-2H]-172.90130932474
DeepCCS[M+Na]+148.43930932474
AllCCS[M+H]+138.632859911
AllCCS[M+H-H2O]+134.732859911
AllCCS[M+NH4]+142.332859911
AllCCS[M+Na]+143.432859911
AllCCS[M-H]-137.432859911
AllCCS[M+Na-2H]-139.332859911
AllCCS[M+HCOO]-141.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(7R)-7-hydroxyoctanoic Acid[H][C@](C)(O)CCCCCC(O)=O2631.4Standard polar33892256
(7R)-7-hydroxyoctanoic Acid[H][C@](C)(O)CCCCCC(O)=O1356.2Standard non polar33892256
(7R)-7-hydroxyoctanoic Acid[H][C@](C)(O)CCCCCC(O)=O1404.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(7R)-7-hydroxyoctanoic Acid,1TMS,isomer #1C[C@H](CCCCCC(=O)O)O[Si](C)(C)C1471.7Semi standard non polar33892256
(7R)-7-hydroxyoctanoic Acid,1TMS,isomer #2C[C@@H](O)CCCCCC(=O)O[Si](C)(C)C1453.8Semi standard non polar33892256
(7R)-7-hydroxyoctanoic Acid,2TMS,isomer #1C[C@H](CCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C1552.7Semi standard non polar33892256
(7R)-7-hydroxyoctanoic Acid,1TBDMS,isomer #1C[C@H](CCCCCC(=O)O)O[Si](C)(C)C(C)(C)C1692.9Semi standard non polar33892256
(7R)-7-hydroxyoctanoic Acid,1TBDMS,isomer #2C[C@@H](O)CCCCCC(=O)O[Si](C)(C)C(C)(C)C1682.3Semi standard non polar33892256
(7R)-7-hydroxyoctanoic Acid,2TBDMS,isomer #1C[C@H](CCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2009.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (7R)-7-hydroxyoctanoic Acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9300000000-148aa9960d92a5d2f39b2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (7R)-7-hydroxyoctanoic Acid GC-MS (2 TMS) - 70eV, Positivesplash10-00ri-9630000000-ff7ba9762938b77f93eb2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (7R)-7-hydroxyoctanoic Acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (7R)-7-hydroxyoctanoic 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 - (7R)-7-hydroxyoctanoic Acid 10V, Positive-QTOFsplash10-002f-0900000000-7b85c78ff3a04bf2072a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (7R)-7-hydroxyoctanoic Acid 20V, Positive-QTOFsplash10-002g-5900000000-456b55be2110ab9332d02017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (7R)-7-hydroxyoctanoic Acid 40V, Positive-QTOFsplash10-0535-9000000000-12a5e02bb580078c20792017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (7R)-7-hydroxyoctanoic Acid 10V, Negative-QTOFsplash10-0a4i-0900000000-90d367437f32703a6e602017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (7R)-7-hydroxyoctanoic Acid 20V, Negative-QTOFsplash10-052f-1900000000-e6e3ce19cec378f5dc272017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (7R)-7-hydroxyoctanoic Acid 40V, Negative-QTOFsplash10-0a4l-9200000000-63558eeb453bb949aab42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (7R)-7-hydroxyoctanoic Acid 10V, Negative-QTOFsplash10-052f-0900000000-8f67d3a9c23475e1c8892021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (7R)-7-hydroxyoctanoic Acid 20V, Negative-QTOFsplash10-0abd-2900000000-780fe5449eab7a0fec4f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (7R)-7-hydroxyoctanoic Acid 40V, Negative-QTOFsplash10-0006-9000000000-1f6cc2cade3a9d4e307a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (7R)-7-hydroxyoctanoic Acid 10V, Positive-QTOFsplash10-0005-9500000000-ea1248162d27a3d66a352021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (7R)-7-hydroxyoctanoic Acid 20V, Positive-QTOFsplash10-014i-9000000000-9f7fb524fafebb2b6a872021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (7R)-7-hydroxyoctanoic Acid 40V, Positive-QTOFsplash10-0a4m-9000000000-5d9906b64cd61875a3df2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 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 Compound5312863
PDB IDNot Available
ChEBI ID78949
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 ReferencesNot Available