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Human Metabolome Database Version 3.5

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Showing metabocard for Arachidyl alcohol (HMDB11619)

Record Information
Version 3.5
Creation Date 2009-01-29 08:55:51 -0700
Update Date 2013-05-07 13:27:49 -0600
HMDB ID HMDB11619
Secondary Accession Numbers None
Metabolite Identification
Common Name Arachidyl alcohol
Description Arachidyl alcohol, also 1-icosanol, is a waxy substance used as an emollient in cosmetics. It is a straight-chain fatty alcohol (Wikipedia).
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. 1-Eicosanol
  2. 1-Icosanol
  3. 1-Icosanol (ACD/Name 4.0)
  4. 1-Prydroxyeicosane
  5. Arachic alcohol
  6. Arachidic alcohol
  7. Eicosan-1-ol
  8. Eicosanol
  9. Eicosanol-(1)
  10. Eicosyl alcohol
  11. N-1-Eicosanol
  12. N-Eicosanol
Chemical Formula C20H42O
Average Molecular Weight 298.5469
Monoisotopic Molecular Weight 298.323565966
IUPAC Name icosan-1-ol
Traditional IUPAC Name arachidyl alcohol
CAS Registry Number 629-96-9
SMILES CCCCCCCCCCCCCCCCCCCCO
InChI Identifier InChI=1S/C20H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h21H,2-20H2,1H3
InChI Key BTFJIXJJCSYFAL-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Lipids
Class Fatty Alcohols
Sub Class N/A
Other Descriptors
  • Aliphatic Acyclic Compounds
  • Fatty alcohols(Lipidmaps)
  • a fatty alcohol(Cyc)
  • a long-chain alcohol(Cyc)
  • a primary alcohol(Cyc)
Substituents
  • Primary Alcohol
Direct Parent Fatty Alcohols
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 66.1 °C 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 2.720E-05 g/L ALOGPS
LogP 8.90 ALOGPS
LogP 7.92 ChemAxon
LogS -7.04 ALOGPS
pKa (strongest acidic) 16.84 ChemAxon
pKa (strongest basic) -2 ChemAxon
Hydrogen Acceptor Count 1 ChemAxon
Hydrogen Donor Count 1 ChemAxon
Polar Surface Area 20.23 A2 ChemAxon
Rotatable Bond Count 18 ChemAxon
Refractivity 95.75 ChemAxon
Polarizability 42.94 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge 0 ChemAxon
Spectra
1H NMR Spectrum
MS/MS Spectrum GC-MS
[1H,13C] 2D NMR Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biofluid Locations Not Available
Tissue Location Not Available
Pathways Not Available
Normal Concentrations
Not Available
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 FDB007106
KNApSAcK ID Not Available
Chemspider ID 11898 Link_out
KEGG Compound ID Not Available
BioCyc ID CPD-7869 Link_out
BiGG ID Not Available
Wikipedia Link arachidyl alcohol Link_out
NuGOwiki Link HMDB11619 Link_out
Metagene Link HMDB11619 Link_out
METLIN ID Not Available
PubChem Compound 12404 Link_out
PDB ID Not Available
ChEBI ID 545111 Link_out
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Download (PDF)
General References Not Available
Enzymes
Name: Alkyldihydroxyacetonephosphate synthase, peroxisomal
Reactions:
  • 1-acyl-glycerone 3-phosphate + a long-chain alcohol = an alkyl-glycerone 3-phosphate + a long-chain acid anion [RN:R04311]
Gene Name: AGPS
Uniprot ID: O00116 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
Name: Fatty acyl-CoA reductase 1
Reactions:
    Gene Name: FAR1
    Uniprot ID: Q8WVX9 Link_out
    Protein Sequence: FASTA
    Gene Sequence: FASTA
    Name: Fatty acyl-CoA reductase 2
    Reactions:
      Gene Name: FAR2
      Uniprot ID: Q96K12 Link_out
      Protein Sequence: FASTA
      Gene Sequence: FASTA
      Name: Acyl-CoA wax alcohol acyltransferase 1
      Reactions:
      • acyl-CoA + a long-chain alcohol = CoA + a long-chain ester [RN:R01999]
      Gene Name: AWAT1
      Uniprot ID: Q58HT5 Link_out
      Protein Sequence: FASTA
      Gene Sequence: FASTA
      Name: Acyl-CoA wax alcohol acyltransferase 2
      Reactions:
      • acyl-CoA + a long-chain alcohol = CoA + a long-chain ester [RN:R01999]
      Gene Name: AWAT2
      Uniprot ID: Q6E213 Link_out
      Protein Sequence: FASTA
      Gene Sequence: FASTA