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Record Information
Version2.0
Created at2022-09-12 07:15:30 UTC
Updated at2022-09-12 07:15:30 UTC
NP-MRD IDNP0326041
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethyl (5z,8e,10e,12r,14z)-12-[(3-methylbutanoyl)oxy]icosa-5,8,10,14-tetraenoate
DescriptionDichotellate a belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. methyl (5z,8e,10e,12r,14z)-12-[(3-methylbutanoyl)oxy]icosa-5,8,10,14-tetraenoate is found in Dichotella gemmacea. Based on a literature review very few articles have been published on Dichotellate a.
Structure
Thumb
Synonyms
ValueSource
Dichotellic acid aGenerator
Chemical FormulaC26H42O4
Average Mass418.6180 Da
Monoisotopic Mass418.30831 Da
IUPAC Namemethyl (5Z,8E,10E,12R,14Z)-12-[(3-methylbutanoyl)oxy]icosa-5,8,10,14-tetraenoate
Traditional Namemethyl (5Z,8E,10E,12R,14Z)-12-[(3-methylbutanoyl)oxy]icosa-5,8,10,14-tetraenoate
CAS Registry NumberNot Available
SMILES
CCCCC\C=C/C[C@@H](OC(=O)CC(C)C)\C=C\C=C\C\C=C/CCCC(=O)OC
InChI Identifier
InChI=1S/C26H42O4/c1-5-6-7-8-13-16-19-24(30-26(28)22-23(2)3)20-17-14-11-9-10-12-15-18-21-25(27)29-4/h10-14,16-17,20,23-24H,5-9,15,18-19,21-22H2,1-4H3/b12-10-,14-11+,16-13-,20-17+/t24-/m1/s1
InChI KeyOKHPUUNJBPCHEJ-CFDCDSIPSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Dichotella gemmaceaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohol esters
Direct ParentFatty alcohol esters
Alternative Parents
Substituents
  • Fatty alcohol ester
  • Fatty acid methyl ester
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Methyl ester
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP7.38ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity129.17 m³·mol⁻¹ChemAxon
Polarizability51.02 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID27026259
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound52921874
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]