ECMDB: Dodecanoly-phosphate (n-C12:0) (ECMDB21210) (M2MDB001618)

Identification Taxonomy Physical Properties Biological Properties Spectra Concentrations Links References Enzymes (4)XML

Proteins (4)

Record Information

Version

2.0

Creation Date

2012-07-30 14:54:57 -0600

Update Date

2015-06-03 17:20:53 -0600

Secondary Accession Numbers

ECMDB21210

Identification

Name:

Dodecanoly-phosphate (n-C12:0)

Description

Dodecanoyl-phosphate (n-c12:0) belongs to the class of Acyl Phosphates. These are organic compounds containing the functional group -CO-P(O)(O)OH. (inferred from compound structure)

Structure

MOL SDF PDB SMILES InChI

Synonyms:

Dodecanoly-phosphoric acid (N-C12:0)

Chemical Formula:

C₁₂H₂₃O₅P

Weight:

Average: 278.2818
Monoisotopic: 278.128310358

InChI Key:

LSNGYVCUKHMBSY-UHFFFAOYSA-L

InChI:

InChI=1S/C12H25O5P/c1-2-3-4-5-6-7-8-9-10-11-12(13)17-18(14,15)16/h2-11H2,1H3,(H2,14,15,16)/p-2

CAS number:

Not Available

IUPAC Name:

(dodecanoyloxy)phosphonate

Traditional IUPAC Name:

dodecanoyloxyphosphonate

SMILES:

CCCCCCCCCCCC(=O)OP([O-])([O-])=O

Chemical Taxonomy

Description

belongs to the class of organic compounds known as acyl monophosphates. These are organic compounds containing a monophosphate linked to an acyl group. They have the general structure R-CO-P(O)(O)OH, R=H or organyl.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Acyl monophosphates

Alternative Parents

Substituents

Acyl monophosphate
Carboxylic acid salt
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organooxygen compound
Carbonyl group
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State:

Not Available

Charge:

-2

Melting point:

Not Available

Experimental Properties:

Property	Value	Source

Predicted Properties

Property	Value	Source
Water Solubility	0.52 g/L	ALOGPS
logP	4.02	ALOGPS
logP	3.82	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	1.23	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	89.49 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	67.6 m³·mol⁻¹	ChemAxon
Polarizability	29.84 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	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:

Dodecanoyl-ACP (n-C12:0ACP) + Hydrogen ion + Phosphate > acyl carrier protein + Dodecanoly-phosphate (n-C12:0)
Dodecanoly-phosphate (n-C12:0) + Water > Dodecanoate (N-C12:0) +2 Hydrogen ion + Phosphate
Dodecanoly-phosphate (n-C12:0) + Glycerol 3-phosphate > 1-Dodecanoyl-sn-glycerol 3-phosphate + Hydrogen ion + Phosphate

SMPDB Pathways:

Not Available

KEGG Pathways:

Not Available

EcoCyc Pathways:

Not Available

Concentrations

Not Available

Spectra

Spectra:

Spectrum Type	Description	Splash Key
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00or-0490000000-adcea654e7dfaf3a2b27	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-3930000000-f2d6eb7b0bdf056eb48f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9300000000-6f71c7377bb2868aa3c2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-54f5bdba5dcfec6a0bc1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-1590000000-f00191316f53ed6c8953	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9100000000-a17f2e0fd4bc7d3522ee	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	Not Available
HMDB ID	Not Available
Pubchem Compound ID	21569585
Kegg ID	Not Available
ChemSpider ID	Not Available
Wikipedia ID	Not Available
BioCyc ID	Not Available

Enzymes

Protein Details

1. Acylphosphatase

General function:: Involved in acylphosphatase activity
Specific function:: An acylphosphate + H(2)O = a carboxylate + phosphate
Gene Name:: yccX
Uniprot ID:: P0AB65
Molecular weight:: 10300

Reactions

An acylphosphate + H(2)O = a carboxylate + phosphate.

Protein Details

2. Phosphate acyltransferase

General function:: Involved in catalytic activity
Specific function:: Catalyzes the reversible formation of acyl-phosphate (acyl-PO(4)) from acyl-[acyl-carrier-protein] (acyl-ACP). This enzyme utilizes acyl-ACP as fatty acyl donor, but not acyl-CoA
Gene Name:: plsX
Uniprot ID:: P27247
Molecular weight:: 38214

Reactions

Acyl-[acyl-carrier-protein] + phosphate = acyl-phosphate + [acyl-carrier-protein].

Protein Details

3. Probable glycerol-3-phosphate acyltransferase

General function:: Involved in glycerol-3-phosphate O-acyltransferase acti
Specific function:: Catalyzes the transfer of an acyl group from acyl-ACP to glycerol-3-phosphate (G3P) to form lysophosphatidic acid (LPA). This enzyme can also utilize acyl-CoA as fatty acyl donor, but not acyl-PO(4) (Probable)
Gene Name:: plsY
Uniprot ID:: P60782
Molecular weight:: 22193

Reactions

Acyl-CoA + sn-glycerol 3-phosphate = CoA + 1-acyl-sn-glycerol 3-phosphate.
Acyl-[acyl-carrier-protein] + sn-glycerol 3-phosphate = [acyl-carrier-protein] + 1-acyl-sn-glycerol 3-phosphate.

Protein Details

4. Acyl carrier protein

General function:: Involved in fatty acid biosynthetic process
Specific function:: Carrier of the growing fatty acid chain in fatty acid biosynthesis
Gene Name:: acpP
Uniprot ID:: P0A6A8
Molecular weight:: 8640

Dodecanoly-phosphate (n-C12:0) (ECMDB21210) (M2MDB001618)

Structure for #<Compound:0x99505368>

Enzymes

Reactions

Reactions

Reactions