Showing metabocard for DG(i-17:0/i-12:0/0:0) (BMDB0064998)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:54:23 UTC
Update Date2020-04-22 16:02:45 UTC
BMDB IDBMDB0064998
Secondary Accession Numbers
  • BMDB64998
Metabolite Identification
Common NameDG(i-17:0/i-12:0/0:0)
DescriptionDG(i-17:0/i-12:0/0:0) 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-17:0/i-12:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Isoheptadecanoyl-2-isododecanoyl-sn-glycerolHMDB
Diacylglycerol(29:0)HMDB
Diacylglycerol(i-17:0/i-12:0)HMDB
DG(29:0)HMDB
DiglycerideHMDB
DG(I-17:0/I-12:0)HMDB
DAG(I-17:0/I-12:0)HMDB
DAG(29:0)HMDB
DiacylglycerolHMDB
DG(i-17:0/i-12:0/0:0)Lipid Annotator
Chemical FormulaC32H62O5
Average Molecular Weight526.843
Monoisotopic Molecular Weight526.459725096
IUPAC Name(2S)-3-hydroxy-2-[(10-methylundecanoyl)oxy]propyl 15-methylhexadecanoate
Traditional Name(2S)-3-hydroxy-2-[(10-methylundecanoyl)oxy]propyl 15-methylhexadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C
InChI Identifier
InChI=1S/C32H62O5/c1-28(2)22-18-14-10-8-6-5-7-9-11-16-20-24-31(34)36-27-30(26-33)37-32(35)25-21-17-13-12-15-19-23-29(3)4/h28-30,33H,5-27H2,1-4H3/t30-/m0/s1
InChI KeyQECJAWDANVWFMJ-PMERELPUSA-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
logP8.99ALOGPS
logP10.35ChemAxon
logS-7.3ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count29ChemAxon
Refractivity153.79 m³·mol⁻¹ChemAxon
Polarizability68.11 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, Positivesplash10-0f89-9446360000-08a3147ae244d080d273View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000090000-74228c3565c9006fde85View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-0099090000-fd7c7b4519fb4278b610View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a93-0099090000-9b3b6f6cdf3940bb0bc3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000090000-bb0396d1195b3bfd82cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-0088090000-4fcae4aa59f832f5c474View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a93-0088090000-d7fda923c5e75a69c59cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-057i-1961060000-1d421a2b2f44884e3dfaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a7i-5922010000-7f21c3d71f8a5d3d5234View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-8910000000-fce1497a017856ae0c34View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00os-2863090000-facd27871ffb970d9e6cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-2391000000-4280a78f38ca97e6b0c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gb9-1790000000-790a579e73d4a482e6c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000090000-de32c1ca43abab70e8b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000090000-de32c1ca43abab70e8b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002b-0096010000-d1145aa9146fabbc7117View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093726
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065686
KNApSAcK IDNot Available
Chemspider ID74858354
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802459
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available