Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2014-04-11 22:16:56 UTC
Update Date2023-02-21 17:30:24 UTC
HMDB IDHMDB0061653
Secondary Accession Numbers
  • HMDB61653
Metabolite Identification
Common Name3-hydroxyheptanoic acid
Description3-hydroxyheptanoic acid 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. 3-hydroxyheptanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1677000624
Synonyms
ValueSource
3-HydroxyheptanoateGenerator
Chemical FormulaC7H14O3
Average Molecular Weight146.1843
Monoisotopic Molecular Weight146.094294314
IUPAC Name3-hydroxyheptanoic acid
Traditional Name3-hydroxyheptanoic acid
CAS Registry NumberNot Available
SMILES
CCCCC(O)CC(O)=O
InChI Identifier
InChI=1S/C7H14O3/c1-2-3-4-6(8)5-7(9)10/h6,8H,2-5H2,1H3,(H,9,10)
InChI KeyOXSSIXNFGTZQMZ-UHFFFAOYSA-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
  • Beta-hydroxy acid
  • Branched fatty acid
  • Hydroxy fatty acid
  • Methyl-branched fatty acid
  • Fatty acyl
  • Fatty acid
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
Water Solubility39.1 g/LALOGPS
logP1.06ALOGPS
logP1.02ChemAxon
logS-0.57ALOGPS
pKa (Strongest Acidic)4.77ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity37.19 m³·mol⁻¹ChemAxon
Polarizability16.07 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+133.37331661259
DarkChem[M-H]-128.62531661259
DeepCCS[M+H]+137.27930932474
DeepCCS[M-H]-134.29230932474
DeepCCS[M-2H]-170.930932474
DeepCCS[M+Na]+145.99330932474
AllCCS[M+H]+136.032859911
AllCCS[M+H-H2O]+131.932859911
AllCCS[M+NH4]+139.832859911
AllCCS[M+Na]+140.932859911
AllCCS[M-H]-133.332859911
AllCCS[M+Na-2H]-135.532859911
AllCCS[M+HCOO]-138.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-hydroxyheptanoic acidCCCCC(O)CC(O)=O2450.3Standard polar33892256
3-hydroxyheptanoic acidCCCCC(O)CC(O)=O1170.4Standard non polar33892256
3-hydroxyheptanoic acidCCCCC(O)CC(O)=O1253.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-hydroxyheptanoic acid,1TMS,isomer #1CCCCC(CC(=O)O)O[Si](C)(C)C1331.9Semi standard non polar33892256
3-hydroxyheptanoic acid,1TMS,isomer #2CCCCC(O)CC(=O)O[Si](C)(C)C1314.0Semi standard non polar33892256
3-hydroxyheptanoic acid,2TMS,isomer #1CCCCC(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C1384.4Semi standard non polar33892256
3-hydroxyheptanoic acid,1TBDMS,isomer #1CCCCC(CC(=O)O)O[Si](C)(C)C(C)(C)C1558.3Semi standard non polar33892256
3-hydroxyheptanoic acid,1TBDMS,isomer #2CCCCC(O)CC(=O)O[Si](C)(C)C(C)(C)C1542.9Semi standard non polar33892256
3-hydroxyheptanoic acid,2TBDMS,isomer #1CCCCC(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1812.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-hydroxyheptanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-002o-9100000000-4c9e9aec7e637d9d99e02017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-hydroxyheptanoic acid GC-MS (2 TMS) - 70eV, Positivesplash10-00bl-9240000000-60a8ecac674c9fccb4392017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-hydroxyheptanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-hydroxyheptanoic 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 - 3-hydroxyheptanoic acid 10V, Positive-QTOFsplash10-004i-0900000000-cf0a7442f8683380f6022017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxyheptanoic acid 20V, Positive-QTOFsplash10-01t9-7900000000-5281f2ce8cb6b1b40c642017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxyheptanoic acid 40V, Positive-QTOFsplash10-052f-9000000000-fa09aa4374f0f764a7982017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxyheptanoic acid 10V, Negative-QTOFsplash10-0002-1900000000-37f4b4c17381173582c22017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxyheptanoic acid 20V, Negative-QTOFsplash10-0pea-7900000000-3805a7c5d832a85025a52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxyheptanoic acid 40V, Negative-QTOFsplash10-0a4l-9000000000-47817abbed59f34c34cc2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxyheptanoic acid 10V, Positive-QTOFsplash10-0a4j-9400000000-84c79f5d5c0e81dae4102021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxyheptanoic acid 20V, Positive-QTOFsplash10-0a4i-9000000000-7a1ef8b2b3ae5ff02e6a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxyheptanoic acid 40V, Positive-QTOFsplash10-0a4i-9000000000-433972fc066e4dddced52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxyheptanoic acid 10V, Negative-QTOFsplash10-0002-0900000000-05cd43168e811f7d0bb52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxyheptanoic acid 20V, Negative-QTOFsplash10-0a4i-9300000000-efc1aa33622e3634f03e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxyheptanoic acid 40V, Negative-QTOFsplash10-0006-9100000000-a87c6f64acf63b4ce8322021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 Compound3083220
PDB IDNot Available
ChEBI ID132838
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. The AOCS Lipid Library [Link]