Hmp_logo

Human Metabolome Database Version 3.5

HMDB has recently undergone some major changes, if you are experiencing problems please click here to provide us with feedback.

Showing metabocard for 2-Hydroxyhexadecanoylcarnitine (HMDB13337)

Record Information
Version 3.5
Creation Date 2010-02-22 05:06:16 -0700
Update Date 2013-02-08 17:30:05 -0700
HMDB ID HMDB13337
Secondary Accession Numbers None
Metabolite Identification
Common Name 2-Hydroxyhexadecanoylcarnitine
Description Not Available
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. a-Hydroxyhexadecanoylcarnitine
  2. a-Hydroxypalmitoylcarnitine
  3. alpha-Hydroxyhexadecanoylcarnitine
  4. alpha-Hydroxypalmitoylcarnitine
Chemical Formula C23H45NO5
Average Molecular Weight 415.6071
Monoisotopic Molecular Weight 415.329773555
IUPAC Name (4S)-4-[(2-hydroxyhexadecanoyl)oxy]-4-(trimethylazaniumyl)butanoate
Traditional IUPAC Name (4S)-4-[(2-hydroxyhexadecanoyl)oxy]-4-(trimethylaminio)butanoate
CAS Registry Number Not Available
SMILES CCCCCCCCCCCCCCC(O)C(=O)O[C@@H](CCC([O-])=O)[N+](C)(C)C
InChI Identifier InChI=1S/C23H45NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23(28)29-21(24(2,3)4)18-19-22(26)27/h20-21,25H,5-19H2,1-4H3/t20?,21-/m0/s1
InChI Key ALAYOLIEZSXQPY-LBAQZLPGSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Lipids
Class Fatty Acid Esters
Sub Class N/A
Other Descriptors
  • Aliphatic Acyclic Compounds
Substituents
  • Alpha Hydroxy Acid
  • Carboxylic Acid Ester
  • Carboxylic Acid Salt
  • Dicarboxylic Acid Derivative
  • Quaternary Ammonium Salt
  • Secondary Alcohol
Direct Parent Fatty Acid Esters
Ontology
Status Expected and Not Quantified
Origin
  • Endogenous
  • Food
Biofunction
  • Cell signaling
  • Fuel and energy storage
  • Fuel or energy source
  • Membrane integrity/stability
Application
  • Nutrients
  • Stabilizers
  • Surfactants and Emulsifiers
Cellular locations
  • Extracellular
  • Membrane
Physical Properties
State Solid
Experimental Properties
Property Value Reference
Melting Point Not Available Not Available
Boiling Point Not Available Not Available
Water Solubility Not Available Not Available
LogP Not Available Not Available
Predicted Properties
Property Value Source
Water Solubility 5.440E-05 g/L ALOGPS
LogP 0.86 ALOGPS
LogP 1.49 ChemAxon
LogS -6.94 ALOGPS
pKa (strongest acidic) 4.06 ChemAxon
pKa (strongest basic) -3.8 ChemAxon
Hydrogen Acceptor Count 4 ChemAxon
Hydrogen Donor Count 1 ChemAxon
Polar Surface Area 86.66 A2 ChemAxon
Rotatable Bond Count 20 ChemAxon
Refractivity 138.5 ChemAxon
Polarizability 51.17 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge 0 ChemAxon
Spectra
Not Available
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biofluid Locations
  • Blood
Tissue Location Not Available
Pathways Not Available
Normal Concentrations
Biofluid Status Value Age Sex Condition Reference
Blood Expected but not Quantified
Not Applicable Not Available Not Available Comment Normal
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID FDB021866
KNApSAcK ID Not Available
Chemspider ID Not Available
KEGG Compound ID Not Available
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
NuGOwiki Link HMDB13337 Link_out
Metagene Link HMDB13337 Link_out
METLIN ID Not Available
PubChem Compound 53481693 Link_out
PDB ID Not Available
ChEBI ID Not Available
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Not Available
General References Not Available