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Record Information
Version	2.0
Creation Date	2012-10-10 13:28:07 -0600
Update Date	2015-12-09 14:06:55 -0700
Secondary Accession Numbers	ECMDB23255
Identification
Name:	DG(12:0/16:1(9Z)/0:0)
Description	DG(12:0/16:1(9Z)/0:0) belongs to the family of Diacylglycerols. These are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. DG(12:0/16:1(9Z)/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xab9cf33c> Close
Synonyms:	1-dodecanoyl-2-(9Z-hexadecenoyl)-sn-glycerol 1-dodecanoyl-2-palmitoleoyl-sn-glycerol DAG(12:0/16:1) DAG(28:1) DG(12:0/16:1) DG(28:1) Diacylglycerol Diacylglycerol(12:0/16:1) Diacylglycerol(28:1) Diglyceride
Chemical Formula:	C31H58O5
Weight:	Average: 510.8 Monoisotopic: 510.428424968
InChI Key:	VYPXGRBEVZJVHI-ISAPRFSOSA-N
InChI:	InChI=1S/C31H58O5/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-31(34)36-28-29(32)27-35-30(33)25-23-21-19-17-12-10-8-6-4-2/h13-14,29,32H,3-12,15-28H2,1-2H3/b14-13-/t29-/m0/s1
CAS number:	Not Available
IUPAC Name:	(2S)-3-(dodecanoyloxy)-2-hydroxypropyl (9Z)-hexadec-9-enoate
Traditional IUPAC Name:	(2S)-3-(dodecanoyloxy)-2-hydroxypropyl (9Z)-hexadec-9-enoate
SMILES:	[H][C@](O)(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCC
Chemical Taxonomy
Description	belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3.
Kingdom	Organic compounds
Super Class	Lipids and lipid-like molecules
Class	Glycerolipids
Sub Class	Diradylglycerols
Direct Parent	1,3-diacylglycerols
Alternative Parents	Fatty acid esters Dicarboxylic acids and derivatives Secondary alcohols Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
Substituents	1,3-acyl-sn-glycerol Fatty acid ester Fatty acyl Dicarboxylic acid or derivatives Secondary alcohol Carboxylic acid ester Carboxylic acid derivative Organic oxygen compound Organic oxide Hydrocarbon derivative Organooxygen compound Carbonyl group Alcohol Aliphatic acyclic compound
Molecular Framework	Aliphatic acyclic compounds
External Descriptors	Not Available
Physical Properties
State:	Not Available
Charge:	0
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 3.2e-05 g/L ALOGPS logP 9.04 ALOGPS logP 9.86 ChemAxon logS -7.2 ALOGPS pKa (Strongest Acidic) 13.63 ChemAxon pKa (Strongest Basic) -3.4 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 72.83 Ų ChemAxon Rotatable Bond Count 29 ChemAxon Refractivity 150.41 m³·mol⁻¹ ChemAxon Polarizability 65.88 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:	DG(12:0/16:1(9Z)/0:0) + Cytidine triphosphate + Hydrogen ion > CDP-DG(12:0/16:1(9Z)) + Pyrophosphate
SMPDB Pathways:	phospholipid biosynthesis CDP-DG(12:0/16:1(9Z)) PW001773 phospholipid biosynthesis CDP-DG(12:0/16:1(9Z)) II PW001842
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_1_1) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-08fr-1493240000-a5eede475c7c212ad01c View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0a4r-4792200000-a43548d38fe132e83f15 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-052r-4931200000-e3980c4e85ebe1c50009 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0ka2-0890030000-5e4513ae49d60c022c7c View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0ka2-2790000000-7d0e61c0c0c7d51802ce View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0zgs-5970000000-42d353c77206e3c5bf63 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:	Yurtsever D. (2007). Fatty acid methyl ester profiling of Enterococcus and Esherichia coli for microbial source tracking. M.sc. Thesis. Villanova University: U.S.A
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID Not Available HMDB ID Not Available Pubchem Compound ID Not Available Kegg ID Not Available ChemSpider ID Not Available Wikipedia ID Not Available BioCyc ID Not Available

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