Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:43:46 UTC
Update Date2023-02-21 17:20:43 UTC
HMDB IDHMDB0031513
Secondary Accession Numbers
  • HMDB31513
Metabolite Identification
Common Name(±)-3-Hydroxynonanoic acid
Description(±)-3-Hydroxynonanoic acid, also known as 9:0(3-OH), 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. Based on a literature review a small amount of articles have been published on (±)-3-Hydroxynonanoic acid.
Structure
Data?1677000043
Synonyms
ValueSource
(±)-3-hydroxynonanoateGenerator
9:0(3-OH)HMDB
Tetraethylenepentamine, urea amideHMDB
(+)-3-Hydroxy pelargonateHMDB
Chemical FormulaC9H18O3
Average Molecular Weight174.2374
Monoisotopic Molecular Weight174.125594442
IUPAC Name3-hydroxynonanoic acid
Traditional Name(+)-3-hydroxy pelargonic acid
CAS Registry Number88930-09-0
SMILES
CCCCCCC(O)CC(O)=O
InChI Identifier
InChI=1S/C9H18O3/c1-2-3-4-5-6-8(10)7-9(11)12/h8,10H,2-7H2,1H3,(H,11,12)
InChI KeyXBUXARJOYUQNTC-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 Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point61 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.21 g/LALOGPS
logP2.03ALOGPS
logP1.91ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)4.9ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity46.39 m³·mol⁻¹ChemAxon
Polarizability20.24 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]+142.20931661259
DarkChem[M-H]-138.97531661259
DeepCCS[M+H]+143.34730932474
DeepCCS[M-H]-139.95830932474
DeepCCS[M-2H]-176.81230932474
DeepCCS[M+Na]+152.15430932474
AllCCS[M+H]+143.532859911
AllCCS[M+H-H2O]+139.732859911
AllCCS[M+NH4]+147.132859911
AllCCS[M+Na]+148.232859911
AllCCS[M-H]-142.132859911
AllCCS[M+Na-2H]-143.732859911
AllCCS[M+HCOO]-145.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(??)-3-Hydroxynonanoic acidCCCCCCC(O)CC(O)=O2648.1Standard polar33892256
(??)-3-Hydroxynonanoic acidCCCCCCC(O)CC(O)=O1356.6Standard non polar33892256
(??)-3-Hydroxynonanoic acidCCCCCCC(O)CC(O)=O1448.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(??)-3-Hydroxynonanoic acid,1TMS,isomer #1CCCCCCC(CC(=O)O)O[Si](C)(C)C1510.0Semi standard non polar33892256
(??)-3-Hydroxynonanoic acid,1TMS,isomer #2CCCCCCC(O)CC(=O)O[Si](C)(C)C1493.1Semi standard non polar33892256
(??)-3-Hydroxynonanoic acid,2TMS,isomer #1CCCCCCC(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C1562.0Semi standard non polar33892256
(??)-3-Hydroxynonanoic acid,1TBDMS,isomer #1CCCCCCC(CC(=O)O)O[Si](C)(C)C(C)(C)C1737.5Semi standard non polar33892256
(??)-3-Hydroxynonanoic acid,1TBDMS,isomer #2CCCCCCC(O)CC(=O)O[Si](C)(C)C(C)(C)C1726.1Semi standard non polar33892256
(??)-3-Hydroxynonanoic acid,2TBDMS,isomer #1CCCCCCC(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2002.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (±)-3-Hydroxynonanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-000f-9100000000-d550664d1db6baa760e92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (±)-3-Hydroxynonanoic acid GC-MS (2 TMS) - 70eV, Positivesplash10-0fic-9241000000-86ea3c6557fb863506142017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (±)-3-Hydroxynonanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - (±)-3-Hydroxynonanoic acid 6V, Negative-QTOFsplash10-00di-0900000000-18a15c3bc217e30c81222021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-3-Hydroxynonanoic acid 10V, Positive-QTOFsplash10-0a4i-0900000000-631691c5851d334ab2fb2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-3-Hydroxynonanoic acid 20V, Positive-QTOFsplash10-0a70-5900000000-f9194f5ea1af16befd0e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-3-Hydroxynonanoic acid 40V, Positive-QTOFsplash10-0006-9100000000-c0e1d8fd0b8cec7336592015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-3-Hydroxynonanoic acid 10V, Negative-QTOFsplash10-05fr-1900000000-b3d368824c8d53924c9c2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-3-Hydroxynonanoic acid 20V, Negative-QTOFsplash10-0bvi-3900000000-766aa782dcf95815ce3f2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-3-Hydroxynonanoic acid 40V, Negative-QTOFsplash10-0btc-9300000000-83f44c5843f4f99a07bd2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-3-Hydroxynonanoic acid 10V, Positive-QTOFsplash10-05r0-9400000000-c45d76715a6f9dd706de2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-3-Hydroxynonanoic acid 20V, Positive-QTOFsplash10-0a4l-9000000000-35aefdb653ab88fde2962021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-3-Hydroxynonanoic acid 40V, Positive-QTOFsplash10-052f-9000000000-6af22d50bd099ad765ca2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-3-Hydroxynonanoic acid 10V, Negative-QTOFsplash10-00fr-2900000000-0aa8d14c07425d1e3c922021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-3-Hydroxynonanoic acid 20V, Negative-QTOFsplash10-08i0-5900000000-e8e7681d5e92701c11852021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-3-Hydroxynonanoic acid 40V, Negative-QTOFsplash10-0006-9000000000-a8b3549b8965290f6d9f2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart 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 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 IDFDB008106
KNApSAcK IDNot Available
Chemspider ID33630
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound36599
PDB IDNot Available
ChEBI IDNot Available
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .