Showing metabocard for DG(10:0/0:0/i-18:0) (BMDB0064268)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:40:35 UTC
Update Date2020-04-22 15:58:08 UTC
BMDB IDBMDB0064268
Secondary Accession Numbers
  • BMDB64268
Metabolite Identification
Common NameDG(10:0/0:0/i-18:0)
DescriptionDG(10:0/0:0/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-Animal fats-3-isooctadecanoyl-sn-glycerolHMDB
Diacylglycerol(10:0/0:0/i-18:0)HMDB
Diacylglycerol(28:0)HMDB
DAG(10:0/0:0/I-18:0)HMDB
DiglycerideHMDB
1-Decanoic acid-3-isooctadecanoyl-sn-glycerolHMDB
DAG(28:0)HMDB
DiacylglycerolHMDB
DG(28:0)HMDB
DG(10:0/0:0/i-18:0)Lipid Annotator
Chemical FormulaC31H60O5
Average Molecular Weight512.816
Monoisotopic Molecular Weight512.444075032
IUPAC Name(2R)-3-(decanoyloxy)-2-hydroxypropyl 16-methylheptadecanoate
Traditional Name(2R)-3-(decanoyloxy)-2-hydroxypropyl 16-methylheptadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C31H60O5/c1-4-5-6-7-14-18-21-24-30(33)35-26-29(32)27-36-31(34)25-22-19-16-13-11-9-8-10-12-15-17-20-23-28(2)3/h28-29,32H,4-27H2,1-3H3/t29-/m1/s1
InChI KeyIIQCLWMHRBLDFS-GDLZYMKVSA-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
logP9.11ALOGPS
logP10.07ChemAxon
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 ŲChemAxon
Rotatable Bond Count29ChemAxon
Refractivity149.24 m³·mol⁻¹ChemAxon
Polarizability67.17 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-9531130000-c623662e507a3b810586View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-5473290000-d3653ea4c98afb4ba2e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-9442210000-d7aba2d2d54eb1209a60View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-9211000000-8b6cfba8573776b284cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0352090000-30c066f81a1bd345d8d9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00e9-4592010000-86b1786b943f4632448bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0q31-1951000000-1ed84be3e38f4cd36bf7View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0092996
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB064958
KNApSAcK IDNot Available
Chemspider ID59692958
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131800203
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available