DG(20:1(13Z)/28:0/0:0) (YMDB13148)

Identification

YMDB ID

YMDB13148

Name

DG(20:1(13Z)/28:0/0:0)

Species

Saccharomyces cerevisiae

Strain

Brewer's yeast

Description

DG(20:1(13Z)/28:0/0:0) is an extremely weak basic (essentially neutral) compound (based on its pKa). DG(20:1(13Z)/28:0/0:0) may be a unique S. cerevisiae (yeast) metabolite.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

CAS number

Not Available

Weight

Average: 791.34
Monoisotopic: 790.741426256

InChI Key

CFPQJUGZRHUYDY-VYOJCWATSA-N

InChI

InChI=1S/C51H98O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-44-46-51(54)56-49(47-52)48-55-50(53)45-43-41-39-37-35-33-31-29-20-18-16-14-12-10-8-6-4-2/h14,16,49,52H,3-13,15,17-48H2,1-2H3/b16-14-/t49-/m1/s1

IUPAC Name

(2R)-1-hydroxy-3-[(13Z)-icos-13-enoyloxy]propan-2-yl octacosanoate

Traditional IUPAC Name

(2R)-1-hydroxy-3-[(13Z)-icos-13-enoyloxy]propan-2-yl octacosanoate

Chemical Formula

C₅₁H₉₈O₅

SMILES

[H][C@@](CO)(COC(=O)CCCCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC

Chemical Taxonomy

Physical Properties

State

Solid

Charge

Melting point

Not Available

Experimental Properties

Property	Value	Reference
Water Solubility	Not Available	PhysProp
LogP	Not Available	PhysProp

Predicted Properties

Property	Value	Source
Water Solubility	1.2e-05 g/L	ALOGPS
logP	10.93	ALOGPS
logP	18.75	ChemAxon
logS	-7.8	ALOGPS
pKa (Strongest Acidic)	14.58	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	49	ChemAxon
Refractivity	242.43 m³·mol⁻¹	ChemAxon
Polarizability	108.92 Å³	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

Cytoplasm
Endoplasmic reticulum

Organoleptic Properties

Not Available

SMPDB Pathways

Not Available

KEGG Pathways

Not Available

SMPDB Reactions

Not Available

KEGG Reactions

Not Available

Concentrations

Intracellular Concentrations

Not Available

Extracellular Concentrations

Not Available

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00ls-0009620400-a1ff68e4651a9dae6622	JSpectraViewer

References

References:

Rattray JB, Schibeci A, Kidby DK. (1975). "Lipids of yeasts." Bacteriol Rev. 1975 Sep;39(3):197-231.240350

Synthesis Reference:

Not Available

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
FOODB ID	Not Available
Wikipedia ID	Not Available
BioCyc ID	Not Available

Structure for #<Compound:0xaddf51f8>