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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-08-02 20:47:35 UTC
Update Date2021-09-14 15:45:32 UTC
HMDB IDHMDB0094764
Secondary Accession Numbers
  • HMDB94764
Metabolite Identification
Common Name5-hydroxyoct-6-enoylglycine
Description2-[(1,5-dihydroxyoct-6-en-1-ylidene)amino]acetic 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. 2-[(1,5-dihydroxyoct-6-en-1-ylidene)amino]acetic acid is a moderately basic compound (based on its pKa).
Structure
Data?1563871225
Synonyms
ValueSource
2-[(1,5-Dihydroxyoct-6-en-1-ylidene)amino]acetateGenerator
Chemical FormulaC10H17NO4
Average Molecular Weight215.249
Monoisotopic Molecular Weight215.115758031
IUPAC Name2-[(1,5-dihydroxyoct-6-en-1-ylidene)amino]acetic acid
Traditional Name[(1,5-dihydroxyoct-6-en-1-ylidene)amino]acetic acid
CAS Registry NumberNot Available
SMILES
CC=CC(O)CCCC(O)=NCC(O)=O
InChI Identifier
InChI=1S/C10H17NO4/c1-2-4-8(12)5-3-6-9(13)11-7-10(14)15/h2,4,8,12H,3,5-7H2,1H3,(H,11,13)(H,14,15)
InChI KeyKBXQZANBYPQWLX-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
  • Secondary alcohol
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.58ALOGPS
logP0.73ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)3.94ChemAxon
pKa (Strongest Basic)1.96ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area90.12 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity56.23 m³·mol⁻¹ChemAxon
Polarizability23.22 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Collision Cross Sections

NameAdductTypeData SourceValueReference
DarkChem[M+H]+PredictedNot Available153.2831661259
DarkChem[M-H]-PredictedNot Available149.39131661259

Retention Indices

Underivatized

Not Available

Derivatized

DerivativeValueReference
5-hydroxyoct-6-enoylglycine,1TMS,#11984.8728https://arxiv.org/abs/1905.12712
5-hydroxyoct-6-enoylglycine,1TMS,#21965.8048https://arxiv.org/abs/1905.12712
5-hydroxyoct-6-enoylglycine,1TMS,#31929.1134https://arxiv.org/abs/1905.12712
5-hydroxyoct-6-enoylglycine,2TMS,#12000.9161https://arxiv.org/abs/1905.12712
5-hydroxyoct-6-enoylglycine,2TMS,#21980.2903https://arxiv.org/abs/1905.12712
5-hydroxyoct-6-enoylglycine,2TMS,#31943.6703https://arxiv.org/abs/1905.12712
5-hydroxyoct-6-enoylglycine,3TMS,#12008.3466https://arxiv.org/abs/1905.12712
5-hydroxyoct-6-enoylglycine,1TBDMS,#12222.2378https://arxiv.org/abs/1905.12712
5-hydroxyoct-6-enoylglycine,1TBDMS,#22198.4575https://arxiv.org/abs/1905.12712
5-hydroxyoct-6-enoylglycine,1TBDMS,#32157.767https://arxiv.org/abs/1905.12712
5-hydroxyoct-6-enoylglycine,2TBDMS,#12452.6196https://arxiv.org/abs/1905.12712
5-hydroxyoct-6-enoylglycine,2TBDMS,#22413.8665https://arxiv.org/abs/1905.12712
5-hydroxyoct-6-enoylglycine,2TBDMS,#32363.3518https://arxiv.org/abs/1905.12712
5-hydroxyoct-6-enoylglycine,3TBDMS,#12597.707https://arxiv.org/abs/1905.12712
Spectra

GC-MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9300000000-0db2d410f6a0bf282a732017-09-14View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-01du-9215400000-d4d0b470a0b54e4b67052017-10-06View Spectrum

LC-MS/MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0690000000-5eaae60133f60f9c30aa2017-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-022a-4930000000-1b55a1803066a7eeb6612017-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dl-9100000000-f03b64c629a8985a3dd52017-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dj-9620000000-fb81e5bfe2d6ccac20802017-09-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9200000000-eef308aa14a6c0df2fd22017-09-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05i0-9000000000-cb2c7391af991eba23262017-09-21View Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (24-38years old)Not SpecifiedNormal details
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available