PA(16:0/16:0) (CHEM034936)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 05:20:57 UTC
Update Date2016-11-09 01:21:13 UTC
Accession NumberCHEM034936
Identification
Common NamePA(16:0/16:0)
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,2-Dipalmitoyl-3-sn-phosphatidic acidChEBI
1,2-Dipalmitoyl-sn-glycerol-3-phosphateChEBI
1,2-Dipalmitoyl-sn-glycerol-3-phosphoric acidChEBI
Dipalmitoyl phosphatidic acidChEBI
PA(32:0)ChEBI
Phosphatidic acid(16:0/16:0)ChEBI
Phosphatidic acid(32:0)ChEBI
1,2-Dipalmitoyl-3-sn-phosphatidateGenerator
Dipalmitoyl phosphatidateGenerator
Phosphatidate(16:0/16:0)Generator
Phosphatidate(32:0)Generator
1,2-Di-O-palmitoyl-3-sn-glyceryl-O-phosphorateHMDB
1,2-Di-O-palmitoyl-3-sn-glyceryl-O-phosphoric acidHMDB
1,2-Dihexadecanoyl-rac-phosphatidic acidHMDB
1,2-Dipalmitoyl-sn-glycerol 3-phosphateHMDB
1,2-Dipalmitoyl-sn-glycerol-3-phosphorateHMDB
Dipalmitoyl-L-a-phosphatidateHMDB
Dipalmitoyl-L-a-phosphatidic acidHMDB
Dipalmitoyl-L-alpha-phosphatidateHMDB
Dipalmitoyl-L-alpha-phosphatidic acidHMDB
DipalmitoylphosphatidateHMDB
Dipalmitoylphosphatidic acidHMDB
L-a-Dipalmitoyl-phosphatidateHMDB
L-a-Dipalmitoyl-phosphatidic acidHMDB
L-a-DipalmitoylphosphatidateHMDB
L-a-Dipalmitoylphosphatidic acidHMDB
L-alpha-Dipalmitoyl-phosphatidateHMDB
L-alpha-Dipalmitoyl-phosphatidic acidHMDB
L-alpha-DipalmitoylphosphatidateHMDB
L-alpha-Dipalmitoylphosphatidic acidHMDB
Dipalmitoylphosphatidic acid, calcium saltHMDB
Dipalmitoylphosphatidic acid, ammonium saltHMDB
1,2-Dipalmitoyl-sn-glycero-3-phosphateHMDB
Dipalmitoylphosphatidic acid, sodium saltHMDB
Dipalmitoylphosphatidic acid, (+-)-isomerHMDB
Dipalmitoylphosphatidic acid, (R)-isomerHMDB
Chemical FormulaC35H69O8P
Average Molecular Mass648.903 g/mol
Monoisotopic Mass648.473 g/mol
CAS Registry Number7091-44-3
IUPAC Name[(2R)-2,3-bis(hexadecanoyloxy)propoxy]phosphonic acid
Traditional Namedipalmitoyl
SMILES[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCC
InChI IdentifierInChI=1S/C35H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,38,39,40)/t33-/m1/s1
InChI KeyPORPENFLTBBHSG-MGBGTMOVSA-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 Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00012 g/LALOGPS
logP8.66ALOGPS
logP11.88ChemAxon
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 Count36ChemAxon
Refractivity178.57 m³·mol⁻¹ChemAxon
Polarizability80.08 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0005-9236341000-d0296e5b3dd53599a39dSpectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated)splash10-0002-0000009000-b3b708036c56c15fec89Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)splash10-0a4i-1492100000-5624ed03f664b67f79ecSpectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)splash10-0a4i-1490000000-1ba8a217ef22599ee07cSpectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-0002-0002009000-7bdcaa7752c2e2970fdfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000900000-42187062de8aa3a7fcefSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a71-4092103000-08a70ad05021be172e3bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9050000000-dc7f569f98cd450257d0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-f628227e9a0ceffbeaf0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000009000-8e723670c2d6da7d1500Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000099000-cef7e1d91751b702106eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00xr-0000946000-9592d132939363ae4ad4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000009000-5d6932d42201ac99e40aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052e-1166109000-3a40d8a06827026e1331Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1191101000-55ca7d5b11a7d0030aeaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001j-0000009000-6c5d51790d44b8f28697Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f6t-0000059000-f0c15a320524af660ac4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udl-0006093000-7e3d155745f467b43ae7Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0000674
FooDB IDFDB022175
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD0-1422
METLIN ID5644
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID393518
ChEBI ID73246
PubChem Compound ID446066
Kegg Compound IDC00416
YMDB IDYMDB01161
ECMDB IDECMDB00674
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Ando, Yoshihiro; Oda, Hiroshi; Matsuyoshi, Shigeru; Maekawa, Naoya. Manufacture of phosphatidic acid alkali metal or ammonium salts using phospholipase D. Jpn. Kokai Tokkyo Koho (2001), 8 pp.
2. Ando, Yoshihiro; Oda, Hiroshi; Matsuyoshi, Shigeru; Maekawa, Naoya. Manufacture of phosphatidic acid alkali metal or ammonium salts using phospholipase D. Jpn. Kokai Tokkyo Koho (2001), 8 pp.
3. Niedernberg A, Tunaru S, Blaukat A, Ardati A, Kostenis E: Sphingosine 1-phosphate and dioleoylphosphatidic acid are low affinity agonists for the orphan receptor GPR63. Cell Signal. 2003 Apr;15(4):435-46.
4. Park KA, Vasko MR: Lipid mediators of sensitivity in sensory neurons. Trends Pharmacol Sci. 2005 Nov;26(11):571-7. Epub 2005 Sep 26.