Showing metabocard for DG(i-12:0/0:0/i-18:0) (BMDB0064364)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:42:17 UTC
Update Date2020-04-22 15:58:44 UTC
BMDB IDBMDB0064364
Secondary Accession Numbers
  • BMDB64364
Metabolite Identification
Common NameDG(i-12:0/0:0/i-18:0)
DescriptionDG(i-12:0/0:0/i-18:0) 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-isooctadecanoyl-sn-glycerolHMDB
DAG(30:0)HMDB
Diacylglycerol(30:0)HMDB
DAG(I-12:0/0:0/I-18:0)HMDB
DiglycerideHMDB
DG(30:0)HMDB
DiacylglycerolHMDB
Diacylglycerol(i-12:0/0:0/i-18:0)HMDB
DG(i-12:0/0:0/i-18:0)Lipid Annotator
Chemical FormulaC33H64O5
Average Molecular Weight540.87
Monoisotopic Molecular Weight540.475375161
IUPAC Name(2S)-2-hydroxy-3-[(10-methylundecanoyl)oxy]propyl 16-methylheptadecanoate
Traditional Name(2S)-2-hydroxy-3-[(10-methylundecanoyl)oxy]propyl 16-methylheptadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)C
InChI Identifier
InChI=1S/C33H64O5/c1-29(2)23-19-15-11-9-7-5-6-8-10-12-17-21-25-32(35)37-27-31(34)28-38-33(36)26-22-18-14-13-16-20-24-30(3)4/h29-31,34H,5-28H2,1-4H3/t31-/m0/s1
InChI KeyQEVDJYFQPMBIAF-HKBQPEDESA-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
logP9.25ALOGPS
logP10.8ChemAxon
logS-7.3ALOGPS
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 Count30ChemAxon
Refractivity158.39 m³·mol⁻¹ChemAxon
Polarizability71.14 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, Positivesplash10-00le-9265470000-c085c5aba6bf6ea32a14View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(i-12:0/0:0/i-18:0),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0252090000-b76f1c62e84d676787c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-008j-4693020000-5ea1eceab904075f5bf1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05o1-1981000000-35ea8e0ceb45a28dd4bdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2353090000-0aacfaa8cb27e5a6f73aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0603-9743240000-e3c8117af2b9ae6bc694View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9410000000-f727a50cf0b480ebd26aView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093092
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065054
KNApSAcK IDNot Available
Chemspider ID59692964
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131800208
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available