Np mrd loader

Record Information
Version2.0
Created at2024-09-11 18:34:41 UTC
Updated at2024-09-11 18:34:41 UTC
NP-MRD IDNP0338893
Secondary Accession NumbersNone
Natural Product Identification
Common NamePA(20:4(5Z,8Z,11Z,14Z)e/2:0)
DescriptionPA(20:4(5Z,8Z,11Z,14Z)e/2:0) Is a phosphatidic acid. It is a glycerophospholipid in which a phosphate moiety occupies a glycerol substitution site. As is the case with diacylglycerols, phosphatidic acids can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PA(20:4(5Z,8Z,11Z,14Z)e/2:0), In particular, consists of one 5Z,8Z,11Z,14Z-eicosatetraenoyl chain to the C-1 atom, and one acetyl to the C-2 atom. The oleic acid moiety is derived from vegetable oils, especially olive and canola oil, while the oleic acid moiety is derived from vegetable oils, especially olive and canola oil. Phosphatidic acids are quite rare but are extremely important as intermediates in the biosynthesis of triacylglycerols and phospholipids.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC25H43O7P
Average Mass486.5785 Da
Monoisotopic Mass486.27464 Da
IUPAC Name[(2R)-2-(acetyloxy)-3-(icosa-5,8,11,14-tetraen-1-yloxy)propoxy]phosphonic acid
Traditional Name(2R)-2-(acetyloxy)-3-(icosa-5,8,11,14-tetraen-1-yloxy)propoxyphosphonic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCC=CCC=CCC=CCC=CCCCCC)(COP(O)(O)=O)OC(C)=O
InChI Identifier
InChI=1S/C25H43O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-22-25(32-24(2)26)23-31-33(27,28)29/h7-8,10-11,13-14,16-17,25H,3-6,9,12,15,18-23H2,1-2H3,(H2,27,28,29)/t25-/m1/s1
InChI KeyLTIFQHVEGFEXBJ-RUZDIDTESA-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 1-alkyl,2-acylglycerophosphates. These are glycerophosphates in which the O-1 atom of the glycerol is bonded to a fatty acid (saturated or unsaturated) through an ether linkage, and the O-2 atom is bonded to another fatty acid through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphates
Direct Parent1-alkyl,2-acylglycerophosphates
Alternative Parents
Substituents
  • 1-alkyl,2-acyl-glycerol-3-phosphate
  • Monoalkyl phosphate
  • Glycerol ether
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Dialkyl ether
  • Ether
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • 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
logP5.89ALOGPS
logP6.11ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)1.32ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area102.29 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity137.25 m³·mol⁻¹ChemAxon
Polarizability54.43 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 IDFDB027931
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available