Showing metabocard for DG(i-12:0/0:0/19:0) (BMDB0064370)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:42:23 UTC
Update Date2020-04-22 15:58:47 UTC
BMDB IDBMDB0064370
Secondary Accession Numbers
  • BMDB64370
Metabolite Identification
Common NameDG(i-12:0/0:0/19:0)
DescriptionDG(i-12:0/0:0/19:0) 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. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Isododecanoyl-3-nonadecanoyl-sn-glycerolHMDB
Diacylglycerol(i-12:0/0:0/19:0)HMDB
DAG(I-12:0/0:0/19:0)HMDB
Diacylglycerol(31:0)HMDB
DAG(31:0)HMDB
DiglycerideHMDB
DG(31:0)HMDB
DiacylglycerolHMDB
DG(i-12:0/0:0/19:0)Lipid Annotator
Chemical FormulaC34H66O5
Average Molecular Weight554.897
Monoisotopic Molecular Weight554.491025225
IUPAC Name(2S)-2-hydroxy-3-[(10-methylundecanoyl)oxy]propyl nonadecanoate
Traditional Name(2S)-2-hydroxy-3-[(10-methylundecanoyl)oxy]propyl nonadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC(C)C
InChI Identifier
InChI=1S/C34H66O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27-33(36)38-29-32(35)30-39-34(37)28-25-22-19-18-20-23-26-31(2)3/h31-32,35H,4-30H2,1-3H3/t32-/m0/s1
InChI KeyRUTVLBIFTPWGQQ-YTTGMZPUSA-N
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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1,3-diacylglycerols
Alternative Parents
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 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
logP9.67ALOGPS
logP11.4ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)13.63ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count32ChemAxon
Refractivity163.05 m³·mol⁻¹ChemAxon
Polarizability73.53 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, Positivesplash10-0c09-9820222000-e9907290251daec7bcedView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(i-12:0/0:0/19:0),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, Positivesplash10-0a4i-5353190000-4de62572329b202fc7bdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a59-9441230000-1f5125261b7be794e5abView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9200000000-f13867b84bdeb98abbb5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udj-0252090000-a05702c828b8ab3c153eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006t-4693020000-9e60f29f2a7dcd07c666View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002b-1981000000-32f788bb1276543a162aView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093098
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065060
KNApSAcK IDNot Available
Chemspider ID59693075
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131800318
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available