Showing metabocard for DG(10:0/0:0/i-17:0) (BMDB0064262)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:40:29 UTC
Update Date2020-04-22 15:58:05 UTC
BMDB IDBMDB0064262
Secondary Accession Numbers
  • BMDB64262
Metabolite Identification
Common NameDG(10:0/0:0/i-17:0)
DescriptionDG(10:0/0:0/i-17:0) 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-isoheptadecanoyl-sn-glycerolHMDB
1-Decanoic acid-3-isoheptadecanoyl-sn-glycerolHMDB
DiglycerideHMDB
Diacylglycerol(10:0/0:0/i-17:0)HMDB
DiacylglycerolHMDB
DAG(27:0)HMDB
DAG(10:0/0:0/I-17:0)HMDB
DG(27:0)HMDB
Diacylglycerol(27:0)HMDB
DG(10:0/0:0/i-17:0)Lipid Annotator
Chemical FormulaC30H58O5
Average Molecular Weight498.789
Monoisotopic Molecular Weight498.428424968
IUPAC Name(2R)-3-(decanoyloxy)-2-hydroxypropyl 15-methylhexadecanoate
Traditional Name(2R)-3-(decanoyloxy)-2-hydroxypropyl 15-methylhexadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C30H58O5/c1-4-5-6-7-13-17-20-23-29(32)34-25-28(31)26-35-30(33)24-21-18-15-12-10-8-9-11-14-16-19-22-27(2)3/h27-28,31H,4-26H2,1-3H3/t28-/m1/s1
InChI KeySJEXSZMUEHOKIJ-MUUNZHRXSA-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
logP8.9ALOGPS
logP9.62ChemAxon
logS-7.1ALOGPS
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 Count28ChemAxon
Refractivity144.64 m³·mol⁻¹ChemAxon
Polarizability65.03 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, Positivesplash10-05dr-9541130000-b6c8cb2305f76455144cView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kb-0352900000-87321d537457c9867b89View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0g4i-4592200000-ca3313ce2f22c0be7bd3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0v4j-1960000000-dbeeb5729e3a7d9e943eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-4352900000-3c43f6a77e5970b217a3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pdi-9542300000-b02f1573e526fa6a8534View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-9210000000-65281a3b31b3822f335aView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0092990
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB064952
KNApSAcK IDNot Available
Chemspider ID59692786
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131800028
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available