1-Heptacosanol (CHEM025562)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:28:19 UTC
Update Date2016-11-09 01:18:06 UTC
Accession NumberCHEM025562
Identification
Common Name1-Heptacosanol
ClassSmall Molecule
DescriptionA very long-chain primary fatty alcohol that is heptacosane in which one of the terminal methyl hydrogens has been replaced by a hydroxy group.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-HeptacosanolChEBI
HeptacosanolChEBI
Chemical FormulaC27H56O
Average Molecular Mass396.733 g/mol
Monoisotopic Mass396.433 g/mol
CAS Registry NumberNot Available
IUPAC Nameheptacosan-1-ol
Traditional Nameheptacosanol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChI IdentifierInChI=1S/C27H56O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28/h28H,2-27H2,1H3
InChI KeyULCZGKYHRYJXAU-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.3e-05 g/LALOGPS
logP10.13ALOGPS
logP11.03ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity127.96 m³·mol⁻¹ChemAxon
Polarizability57.95 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-0009000000-b286434c7bdbd5ee7843Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-3359000000-ad7cea1e19a9b90d693dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-8985000000-3af81029cb830805a9f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-0e07397d17e8a2f067ffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0009000000-c9dbfdfb5db36864e731Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00mp-9558000000-1a3accf2f758921b3438Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1009000000-8d7fe13ac2374316122fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052b-9005000000-124dd6cdd6cff4d7094bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-113f5221b2d49e0492e2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-c9d9e6c1100e5c35b7a2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0009000000-3cfb0ad602fa7a4561c3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-3009000000-b3cd118d8419e6729bf3Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0302376
FooDB IDFDB004328
Phenol Explorer IDNot Available
KNApSAcK IDC00053304
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID67388
ChEBI ID133981
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=12135162
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=20461624
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=22417487
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=23580316
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=24770477
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=25050371
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=25593390
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=25891114
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=26214875
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=26281591
11.