Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB006882
Identification
Name: DG(12:0/17:0cycw7c/0:0)
Description:DG(12:0/17:0cycw7c/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(12:0/17:0cycw7c/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
Synonyms:Not Available
Chemical Formula: C32H60O5
Average Molecular Weight: 524.827
Monoisotopic Molecular Weight: 524.444075032
InChI Key: HFMSSJFUOPHTQS-DSNFFHCTSA-N
InChI:InChI=1S/C32H60O5/c1-3-5-7-9-10-11-12-15-19-23-31(34)36-26-30(33)27-37-32(35)24-20-16-13-14-18-22-29-25-28(29)21-17-8-6-4-2/h28-30,33H,3-27H2,1-2H3/t28?,29?,30-/m0/s1
CAS number: Not Available
IUPAC Name:(2S)-3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-2-hydroxypropyl dodecanoate
Traditional IUPAC Name: (2S)-3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-2-hydroxypropyl dodecanoate
SMILES:[H][C@](O)(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCC1CC1CCCCCC
Chemical Taxonomy
Taxonomy DescriptionNot Available
Kingdom Not Available
Super ClassNot Available
Class Not Available
Sub ClassNot Available
Direct Parent Not Available
Alternative Parents Not Available
Substituents Not Available
Molecular Framework Not Available
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility2.95e-05 mg/mLALOGPS
logP9.25ALOGPS
logP9.89ChemAxon
logS-7.2ALOGPS
pKa (Strongest Acidic)13.63ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 Å2ChemAxon
Rotatable Bond Count29ChemAxon
Refractivity151.99 m3·mol-1ChemAxon
Polarizability67.69 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Membrane
Reactions:
Pathways: Not Available
Spectra
Spectra:
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
External Links:
ResourceLink
CHEBI IDNot Available
HMDB IDNot Available
Pubchem Compound IDNot Available
Kegg IDNot Available
ChemSpider IDNot Available
Wikipedia IDNot Available
BioCyc IDNot Available