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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2017-09-09 06:02:47 UTC
Update Date2019-07-23 09:20:38 UTC
HMDB IDHMDB0115805
Secondary Accession NumbersNone
Metabolite Identification
Common NamePA(i-13:0/i-18:0)
DescriptionPA(i-13:0/i-18:0) 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(i-13:0/i-18:0), in particular, consists of one chain of isotridecanoic acid at the C-1 position and one chain of isooctadecanoic acid at the C-2 position. Phosphatidic acids are quite rare but are extremely important as intermediates in the biosynthesis of triacylglycerols and phospholipids.
Structure
Data?1563873638
Synonyms
ValueSource
1-isotridecanoyl-2-isooctadecanoyl-sn-glycero-3-phosphateSMPDB, HMDB
1-isotridecanoyl-2-isooctadecanoyl-sn-phosphatidic acidSMPDB, HMDB
PA(i-13:0/i-18:0)SMPDB
PA(31:0)SMPDB, HMDB
Phosphatidic acid(i-13:0/i-18:0)SMPDB, HMDB
Phosphatidic acid(31:0)SMPDB, HMDB
Phosphatidate(i-13:0/i-18:0)SMPDB, HMDB
Phosphatidate(31:0)SMPDB, HMDB
[(2R)-3-[(11-Methyldodecanoyl)oxy]-2-[(16-methylheptadecanoyl)oxy]propoxy]phosphonateGenerator, HMDB
Chemical FormulaC34H67O8P
Average Molecular Weight634.876
Monoisotopic Molecular Weight634.457356115
IUPAC Name[(2R)-3-[(11-methyldodecanoyl)oxy]-2-[(16-methylheptadecanoyl)oxy]propoxy]phosphonic acid
Traditional Name(2R)-3-[(11-methyldodecanoyl)oxy]-2-[(16-methylheptadecanoyl)oxy]propoxyphosphonic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCC(C)C)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C34H67O8P/c1-30(2)24-20-16-12-9-7-5-6-8-10-14-19-23-27-34(36)42-32(29-41-43(37,38)39)28-40-33(35)26-22-18-15-11-13-17-21-25-31(3)4/h30-32H,5-29H2,1-4H3,(H2,37,38,39)/t32-/m1/s1
InChI KeyRUZBHLUENTXTDQ-JGCGQSQUSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,2-diacylglycerol-3-phosphates. These are glycerol-3-phosphates in which the glycerol moiety is bonded to two aliphatic chains through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphates
Direct Parent1,2-diacylglycerol-3-phosphates
Alternative Parents
Substituents
  • 1,2-diacylglycerol-3-phosphate
  • Fatty acid ester
  • Monoalkyl phosphate
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Process

Naturally occurring process:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP7.72ALOGPS
logP11.12ChemAxon
logS-6.7ALOGPS
pKa (Strongest Acidic)1.32ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area119.36 ŲChemAxon
Rotatable Bond Count33ChemAxon
Refractivity173.87 m³·mol⁻¹ChemAxon
Polarizability77.92 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00ks-1695256000-ffeba5a4bf9b44dbea5dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-4793130000-fd34eb29a6916bc69f6cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05xr-2590040000-ca686ee8c04757ddae82Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01pk-5493103000-68b5375dedb68ed82695Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-9230000000-ad2c66fc94719571aa43Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-ec2c46b3a5a274be0842Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131822461
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available