Np mrd loader

Record Information
Version2.0
Created at2024-09-11 01:45:05 UTC
Updated at2024-09-11 01:45:05 UTC
NP-MRD IDNP0335469
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethyl 15-cyanopentadecanoate
DescriptionMethyl 15-cyanopentadecanoate belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Methyl 15-cyanopentadecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Methyl 15-cyanopentadecanoate has been detected, but not quantified in, a few different foods, such as fats and oils, green vegetables, and herbs and spices. This could make methyl 15-cyanopentadecanoate a potential biomarker for the consumption of these foods.
Structure
Thumb
Synonyms
ValueSource
Methyl 15-cyanopentadecanoic acidGenerator
Methyl 15-cyanopentadecanoateHMDB
Chemical FormulaC17H31NO2
Average Mass281.4335 Da
Monoisotopic Mass281.23548 Da
IUPAC Namemethyl 15-cyanopentadecanoate
Traditional Namemethyl 15-cyanopentadecanoate
CAS Registry NumberNot Available
SMILES
COC(=O)CCCCCCCCCCCCCCC#N
InChI Identifier
InChI=1S/C17H31NO2/c1-20-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18/h2-15H2,1H3
InChI KeyNWDLYWNGKGFCQE-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid methyl esters
Alternative Parents
Substituents
  • Fatty acid methyl ester
  • Methyl ester
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Carbonitrile
  • Nitrile
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP6.56ALOGPS
logP5.14ChemAxon
logS-4.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area50.09 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity82.5 m³·mol⁻¹ChemAxon
Polarizability36.41 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032791
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010763
KNApSAcK IDNot Available
Chemspider ID30776953
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85756565
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References