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Record Information
Version2.0
Created at2022-09-12 07:16:00 UTC
Updated at2022-09-12 07:16:00 UTC
NP-MRD IDNP0326046
Secondary Accession NumbersNone
Natural Product Identification
Common Nameethyl (5s,6e,8e,10e,12r,14z)-5,12-bis(acetyloxy)icosa-6,8,10,14-tetraenoate
DescriptionEthyl-(5r,12s)-diacetoxy-(6e,8e,10e,14z)-eicosatetraenoate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. ethyl (5s,6e,8e,10e,12r,14z)-5,12-bis(acetyloxy)icosa-6,8,10,14-tetraenoate is found in Murrayella periclados. Based on a literature review very few articles have been published on Ethyl-(5r,12s)-diacetoxy-(6e,8e,10e,14z)-eicosatetraenoate.
Structure
Thumb
Synonyms
ValueSource
Ethyl-(5R,12S)-diacetoxy-(6E,8E,10E,14Z)-eicosatetraenoic acidGenerator
Chemical FormulaC26H40O6
Average Mass448.6000 Da
Monoisotopic Mass448.28249 Da
IUPAC Nameethyl (5S,6E,8E,10E,12R,14Z)-5,12-bis(acetyloxy)icosa-6,8,10,14-tetraenoate
Traditional Nameethyl (5S,6E,8E,10E,12R,14Z)-5,12-bis(acetyloxy)icosa-6,8,10,14-tetraenoate
CAS Registry NumberNot Available
SMILES
CCCCC\C=C/C[C@@H](OC(C)=O)\C=C\C=C\C=C\[C@H](CCCC(=O)OCC)OC(C)=O
InChI Identifier
InChI=1S/C26H40O6/c1-5-7-8-9-10-13-17-24(31-22(3)27)18-14-11-12-15-19-25(32-23(4)28)20-16-21-26(29)30-6-2/h10-15,18-19,24-25H,5-9,16-17,20-21H2,1-4H3/b12-11+,13-10-,18-14+,19-15+/t24-,25-/m1/s1
InChI KeyCFOKTLVIDOPRCS-ZJLGDSPKSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Murrayella pericladosLOTUS 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
  • Tricarboxylic acid or derivatives
  • Fatty acid 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 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
logP5.51ChemAxon
pKa (Strongest Basic)-6.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity130.81 m³·mol⁻¹ChemAxon
Polarizability52.99 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 ID113369419
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound134812176
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]