Showing metabocard for DG(i-16:0/i-17:0/0:0) (BMDB0064926)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:52:55 UTC
Update Date2020-04-22 16:02:17 UTC
BMDB IDBMDB0064926
Secondary Accession Numbers
  • BMDB64926
Metabolite Identification
Common NameDG(i-16:0/i-17:0/0:0)
DescriptionDG(i-16:0/i-17:0/0:0) 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(i-16:0/i-17:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Isohexadecanoyl-2-isoheptadecanoyl-sn-glycerolHMDB
DG(33:0)HMDB
Diacylglycerol(i-16:0/i-17:0)HMDB
Diacylglycerol(33:0)HMDB
DiglycerideHMDB
DG(I-16:0/I-17:0)HMDB
DAG(I-16:0/I-17:0)HMDB
DiacylglycerolHMDB
DAG(33:0)HMDB
DG(i-16:0/i-17:0/0:0)Lipid Annotator
Chemical FormulaC36H70O5
Average Molecular Weight582.951
Monoisotopic Molecular Weight582.522325354
IUPAC Name(2S)-1-hydroxy-3-[(14-methylpentadecanoyl)oxy]propan-2-yl 15-methylhexadecanoate
Traditional Name(2S)-1-hydroxy-3-[(14-methylpentadecanoyl)oxy]propan-2-yl 15-methylhexadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C36H70O5/c1-32(2)26-22-18-14-10-6-5-7-13-17-21-25-29-36(39)41-34(30-37)31-40-35(38)28-24-20-16-12-9-8-11-15-19-23-27-33(3)4/h32-34,37H,5-31H2,1-4H3/t34-/m0/s1
InChI KeyCRWCFORKJIUFKY-UMSFTDKQSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1,2-diacylglycerols
Alternative Parents
Substituents
  • 1,2-acyl-sn-glycerol
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP9.68ALOGPS
logP12.13ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count33ChemAxon
Refractivity172.2 m³·mol⁻¹ChemAxon
Polarizability76.46 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-000i-8389364000-dd8027b0fd06362fed02View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(i-16:0/i-17:0/0:0),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000009000-49b2b159cdae957b2e78View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0429-0009030000-7df990302847d91e4766View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ior-0009013000-d80f27475fba6b9b949bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ugi-1297060000-3e0ef9dd9f18369e8a49View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w29-5494020000-626ef0b05a4da5ef2650View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pdi-9531000000-71d294f27c85473846ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00lr-1093050000-f2b7e5b744be01102976View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aor-2091000000-7044335a78514f536297View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pvr-1190000000-52994e1fcd23ee0e8cafView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000009000-e0eb2565984ef7efb01aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0429-0009030000-cfebb8ee1321747764daView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ior-0009013000-78284af976ff8db4ae14View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000009000-cdf45767eab8a4271d53View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000009000-cdf45767eab8a4271d53View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000k-0019000000-d778f7dac56e90670071View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093654
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065614
KNApSAcK IDNot Available
Chemspider ID74858320
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802425
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available