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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-02-26 19:01:43 UTC
Update Date2022-09-22 18:34:27 UTC
HMDB IDHMDB0059745
Secondary Accession Numbers
  • HMDB59745
Metabolite Identification
Common NameN-Acetylaminooctanoic acid
DescriptionN-Acetylaminooctanoic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. N-Acetylaminooctanoic acid is a moderately basic compound (based on its pKa).
Structure
Data?1563865969
Synonyms
ValueSource
N-AcetylaminooctanoateGenerator
N-Acetyl-2-aminooctanoic acidHMDB
2-[(1-Hydroxyethylidene)amino]octanoateGenerator
2-(Acetylamino)octanoic acidMeSH
Chemical FormulaC10H19NO3
Average Molecular Weight201.2628
Monoisotopic Molecular Weight201.136493479
IUPAC Name2-[(1-hydroxyethylidene)amino]octanoic acid
Traditional Name2-[(1-hydroxyethylidene)amino]octanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCC(N=C(C)O)C(O)=O
InChI Identifier
InChI=1S/C10H19NO3/c1-3-4-5-6-7-9(10(13)14)11-8(2)12/h9H,3-7H2,1-2H3,(H,11,12)(H,13,14)
InChI KeyJJGNMSOJTSABGA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
  • Medium-chain fatty acid
  • Amino fatty acid
  • Fatty acid
  • Fatty acyl
  • Acetamide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
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 Solubility1.48 g/LALOGPS
logP1.81ALOGPS
logP2.36ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)4.38ChemAxon
pKa (Strongest Basic)1.85ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.89 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity53.39 m³·mol⁻¹ChemAxon
Polarizability22.61 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]+149.66731661259
DarkChem[M-H]-145.60631661259
DeepCCS[M+H]+150.53130932474
DeepCCS[M-H]-146.50830932474
DeepCCS[M-2H]-184.0430932474
DeepCCS[M+Na]+159.70530932474
AllCCS[M+H]+150.132859911
AllCCS[M+H-H2O]+146.532859911
AllCCS[M+NH4]+153.532859911
AllCCS[M+Na]+154.532859911
AllCCS[M-H]-148.632859911
AllCCS[M+Na-2H]-149.932859911
AllCCS[M+HCOO]-151.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-Acetylaminooctanoic acidCCCCCCC(N=C(C)O)C(O)=O2499.2Standard polar33892256
N-Acetylaminooctanoic acidCCCCCCC(N=C(C)O)C(O)=O1545.0Standard non polar33892256
N-Acetylaminooctanoic acidCCCCCCC(N=C(C)O)C(O)=O1552.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Acetylaminooctanoic acid,1TMS,isomer #1CCCCCCC(N=C(C)O[Si](C)(C)C)C(=O)O1697.1Semi standard non polar33892256
N-Acetylaminooctanoic acid,1TMS,isomer #2CCCCCCC(N=C(C)O)C(=O)O[Si](C)(C)C1662.0Semi standard non polar33892256
N-Acetylaminooctanoic acid,2TMS,isomer #1CCCCCCC(N=C(C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1735.3Semi standard non polar33892256
N-Acetylaminooctanoic acid,1TBDMS,isomer #1CCCCCCC(N=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O1930.6Semi standard non polar33892256
N-Acetylaminooctanoic acid,1TBDMS,isomer #2CCCCCCC(N=C(C)O)C(=O)O[Si](C)(C)C(C)(C)C1891.1Semi standard non polar33892256
N-Acetylaminooctanoic acid,2TBDMS,isomer #1CCCCCCC(N=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2172.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylaminooctanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-d1608a0228f470bfdfda2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylaminooctanoic acid GC-MS (2 TMS) - 70eV, Positivesplash10-010r-9332000000-547463091e59db2b57862017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylaminooctanoic 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 - N-Acetylaminooctanoic acid 10V, Positive-QTOFsplash10-0zgi-0940000000-c2b680d81b26dcd1cb882017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylaminooctanoic acid 20V, Positive-QTOFsplash10-08fr-2900000000-3b3a8ae2deeb87201c2d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylaminooctanoic acid 40V, Positive-QTOFsplash10-06r6-9200000000-d72739124295350f312c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylaminooctanoic acid 10V, Negative-QTOFsplash10-0udi-0790000000-33dbc03a10e96a3585492017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylaminooctanoic acid 20V, Negative-QTOFsplash10-0a4i-2910000000-0c080db293d4324e3fed2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylaminooctanoic acid 40V, Negative-QTOFsplash10-052f-9300000000-43c7a450289fc9bef1e42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylaminooctanoic acid 10V, Positive-QTOFsplash10-0ik9-0930000000-7ec870db187e4955370d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylaminooctanoic acid 20V, Positive-QTOFsplash10-0076-9300000000-539238c169a1148fdb692021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylaminooctanoic acid 40V, Positive-QTOFsplash10-0006-9000000000-7c02f71cd664593e53922021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylaminooctanoic acid 10V, Negative-QTOFsplash10-0zfr-0790000000-873517aa37a0a7c6e0b12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylaminooctanoic acid 20V, Negative-QTOFsplash10-0a4i-3920000000-725245c9a4373f8632162021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylaminooctanoic acid 40V, Negative-QTOFsplash10-052f-9100000000-fe73eef8f9e53d0b49522021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
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 Compound95555
PDB IDNot Available
ChEBI ID89901
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