1-C16:0-α,ω-dicaboxyl-2-lysophosphatidate (PAMDB120377)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120377
Identification
Name: 1-C16:0-α,ω-dicaboxyl-2-lysophosphatidate
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • sn-1-C16:0-DCA-LPA
  • 1-C16:0-DCA-2-LPA
  • 1-α,ω-hexadecanedioyl-2-lysophosphatidic acid
  • 1-α,ω-hexadecanedioyl-glycerol-3-phosphate
Chemical Formula: C19H34O9P
Average Molecular Weight: 437.446
Monoisotopic Molecular Weight: 440.21753
InChI Key: LSETUZAYSCHYKL-QGZVFWFLSA-K
InChI:InChI=1S/C19H37O9P/c20-17(16-28-29(24,25)26)15-27-19(23)14-12-10-8-6-4-2-1-3-5-7-9-11-13-18(21)22/h17,20H,1-16H2,(H,21,22)(H2,24,25,26)/p-3/t17-/m1/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:C(C(O)COP([O-])(=O)[O-])OC(CCCCCCCCCCCCCCC(=O)[O-])=O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
Kingdom Organic compounds
Super ClassLipids and lipid-like molecules
Class Fatty Acyls
Sub ClassFatty acids and conjugates
Direct Parent Long-chain fatty acids
Alternative Parents
Substituents
  • Long-chain fatty acid
  • 1-acylglycerol-3-phosphate
  • Monoacylglycerol-3-phosphate
  • Monoacylglycerophosphate
  • Sn-glycerol-3-phosphate
  • Glycerophospholipid
  • Fatty acid ester
  • Hydroxy fatty acid
  • Dicarboxylic acid or derivatives
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Organic anion
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass437.4409ChemAxon
logP3.0875ChemAxon
H-bond acceptors9ChemAxon
H-bond donors1ChemAxon
Rotatable bonds21ChemAxon
PSA168.8900ChemAxon
RO5 violations0ChemAxon
RO3 violations5ChemAxon
Refractivity104.7308ChemAxon
Atoms63ChemAxon
Rings0ChemAxon
Heavy atoms29ChemAxon
Hydrogen atoms34ChemAxon
Heteroatoms10ChemAxon
N/O atoms9ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers1ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers1ChemAxon
Stereo double bonds0ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds0ChemAxon
Undefined stereo double bonds 0ChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
hexadecanedioyl-CoA + sn-glycerol 3-phosphate → coenzyme A + 1-C16:0-α,ω-dicaboxyl-2-lysophosphatidate
Pathways:
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    BioCycCPD-14828