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Record Information
Version	2.0
Creation Date	2015-09-08 17:50:28 -0600
Update Date	2016-09-13 16:35:49 -0600
Secondary Accession Numbers	ECMDB24260
Identification
Name:	PA(18:0/18:0)
Description	NULL
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xab238628> Close
Synonyms:	Value Source 1,2-Distearoyl-L-phosphatidic acid ChEBI beta,gamma-Distearoyl-L-alpha-phosphatidic acid ChEBI Distearoyl phosphatidic acid ChEBI PA 18:0/18:0 ChEBI 1,2-Distearoyl-L-phosphatidate Generator b,g-Distearoyl-L-a-phosphatidate Generator b,g-Distearoyl-L-a-phosphatidic acid Generator beta,gamma-Distearoyl-L-alpha-phosphatidate Generator Β,γ-distearoyl-L-α-phosphatidate Generator Β,γ-distearoyl-L-α-phosphatidic acid Generator Distearoyl phosphatidate Generator
Chemical Formula:	C39H77O8P
Weight:	Average: 705.011 Monoisotopic: 704.535606437
InChI Key:	YFWHNAWEOZTIPI-DIPNUNPCSA-N
InChI:	InChI=1S/C39H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H2,42,43,44)/t37-/m1/s1
CAS number:	Not Available
IUPAC Name:	[(2R)-2,3-bis(octadecanoyloxy)propoxy]phosphonic acid
Traditional IUPAC Name:	distearoyl phosphatidic acid
SMILES:	[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCC
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.
Kingdom	Organic compounds
Super Class	Lipids and lipid-like molecules
Class	Glycerophospholipids
Sub Class	Glycerophosphates
Direct Parent	1,2-diacylglycerol-3-phosphates
Alternative Parents	Monoalkyl phosphates Fatty acid esters Dicarboxylic acids and derivatives Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
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 Framework	Aliphatic acyclic compounds
External Descriptors	1-acyl-2-octadecanoyl-sn-glycero-3-phosphate (CHEBI:83774 ) Diacylglycerophosphates (LMGP10010028 )
Physical Properties
State:	Not Available
Charge:	-2
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 6.6e-05 g/L ALOGPS logP 9.36 ALOGPS logP 13.66 ChemAxon logS -7 ALOGPS pKa (Strongest Acidic) 1.32 ChemAxon pKa (Strongest Basic) -6.7 ChemAxon Physiological Charge -2 ChemAxon Hydrogen Acceptor Count 5 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 119.36 Ų ChemAxon Rotatable Bond Count 40 ChemAxon Refractivity 196.98 m³·mol⁻¹ ChemAxon Polarizability 88.14 ų ChemAxon Number of Rings 0 ChemAxon Bioavailability 0 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Membrane
Reactions:	acyl-[acp] + LPA(18:0/0:0) > PA(18:0/18:0) + a holo-[acyl-carrier protein] long-chain fatty acyl-CoA + LPA(18:0/0:0) > PA(18:0/18:0) + Coenzyme A Cytidine triphosphate + Hydrogen ion + PA(18:0/18:0) > Pyrophosphate + CDP-1,2-Dioctadecanoylglycerol
SMPDB Pathways:	phospholipid biosynthesis I (18:0, 18:0) PW001001
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0avr-1262904400-f8545e04802b17093f98 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-06g1-2394634000-998884ff72e51e8162de View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-00fu-0198263000-3fca69970b429e0a1e29 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0ge9-4090400300-d38313d939a20cd04c16 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-004i-9050100000-cb99c3cc18be099be17d View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-004i-9000000000-a90ee6d6718d4b83939f View in MoNA 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 83774 HMDB ID Not Available Pubchem Compound ID 447938 Kegg ID Not Available ChemSpider ID Not Available Wikipedia ID Not Available BioCyc ID Not Available

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