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Showing Compound N6-Acetyl-5S-hydroxy-L-lysine (FDB012086)

Record Information
Version1.0
Creation date2010-04-08 22:09:59 UTC
Update date2019-11-26 03:06:09 UTC
Primary IDFDB012086
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN6-Acetyl-5S-hydroxy-L-lysine
DescriptionN6-Acetyl-5S-hydroxy-L-lysine belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). N6-Acetyl-5S-hydroxy-L-lysine has been detected, but not quantified in, root vegetables. This could make N6-acetyl-5S-hydroxy-L-lysine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N6-Acetyl-5S-hydroxy-L-lysine.
CAS Number95-01-2
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility56 g/LALOGPS
logP-3.1ALOGPS
logP-4.2ChemAxon
logS-0.56ALOGPS
pKa (Strongest Acidic)2.23ChemAxon
pKa (Strongest Basic)9.22ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area112.65 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity48.61 m³·mol⁻¹ChemAxon
Polarizability20.86 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H16N2O4
IUPAC name2-amino-6-acetamido-5-hydroxyhexanoic acid
InChI IdentifierInChI=1S/C8H16N2O4/c1-5(11)10-4-6(12)2-3-7(9)8(13)14/h6-7,12H,2-4,9H2,1H3,(H,10,11)(H,13,14)
InChI KeyFVTTTYGNCVTXEI-UHFFFAOYSA-N
Isomeric SMILESCC(=O)NCC(O)CCC(N)C(O)=O
Average Molecular Weight204.2236
Monoisotopic Molecular Weight204.11100701
Classification
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Medium-chain fatty acid
  • Amino fatty acid
  • Hydroxy fatty acid
  • Fatty acid
  • Fatty acyl
  • Acetamide
  • Carboxamide group
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Amino acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organopnictogen compound
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • Amine
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSN6-Acetyl-5S-hydroxy-L-lysine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006x-9400000000-07f028b84ec84d4d0f81Spectrum
Predicted GC-MSN6-Acetyl-5S-hydroxy-L-lysine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-008l-9441000000-ca83b9f3dfa1dfc7f65aSpectrum
Predicted GC-MSN6-Acetyl-5S-hydroxy-L-lysine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052u-0900000000-427a064fd6bf9617dbfd2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kf-0900000000-b75d16c376f60c7fe45d2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-6900000000-2bee99ca331b370ed6752016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-2970000000-2d3b823922d9732cc2362016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06rf-4910000000-abbae2e9fd1b1d15c2b22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9100000000-77c3be34b952f593d6c02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1900000000-6dd6163e2f84f0472cf42021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06r6-3900000000-15760ef90ed045ab0ef72021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-56b6a270af0b17760da62021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-0950000000-de7afe9f6e03438b5afa2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-8910000000-73c668c8cf02032126882021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-9200000000-3e110bdcef8b8d6c7c9a2021-09-24View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33891
CRC / DFC (Dictionary of Food Compounds) IDHJR20-U:HDB17-G
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
No data available in table
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference