Showing metabocard for DG(15:0/i-18:0/0:0) (BMDB0064804)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:50:37 UTC
Update Date2020-04-22 16:01:31 UTC
BMDB IDBMDB0064804
Secondary Accession Numbers
  • BMDB64804
Metabolite Identification
Common NameDG(15:0/i-18:0/0:0)
DescriptionDG(15:0/i-18:0/0:0) 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(15:0/i-18:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Pentadecanoyl-2-isooctadecanoyl-sn-glycerolHMDB
DG(33:0)HMDB
DG(15:0/I-18:0)HMDB
Diacylglycerol(33:0)HMDB
DiglycerideHMDB
DiacylglycerolHMDB
DAG(15:0/I-18:0)HMDB
Diacylglycerol(15:0/i-18:0)HMDB
DAG(33:0)HMDB
DG(15:0/i-18:0/0:0)Lipid Annotator
Chemical FormulaC36H70O5
Average Molecular Weight582.951
Monoisotopic Molecular Weight582.522325354
IUPAC Name(2S)-1-hydroxy-3-(pentadecanoyloxy)propan-2-yl 16-methylheptadecanoate
Traditional Name(2S)-1-hydroxy-3-(pentadecanoyloxy)propan-2-yl 16-methylheptadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C36H70O5/c1-4-5-6-7-8-9-10-14-17-20-23-26-29-35(38)40-32-34(31-37)41-36(39)30-27-24-21-18-15-12-11-13-16-19-22-25-28-33(2)3/h33-34,37H,4-32H2,1-3H3/t34-/m0/s1
InChI KeyAUQDPWYPWLISFN-UMSFTDKQSA-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
logP9.91ALOGPS
logP12.29ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity172.25 m³·mol⁻¹ChemAxon
Polarizability76.68 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, Positivesplash10-0079-8942102000-b77c6c697a593b4630b4View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(15:0/i-18:0/0:0),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, Negativesplash10-001i-1092050000-93510e869356aa8cb8b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-007o-2092000000-e3e125fb2958659c494dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05u6-1190000000-f4c922e72da9dbc71ad9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000009000-e0eb2565984ef7efb01aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kh-0099071000-9de8a8e4cbea86efad44View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6z-0099036000-395643500f91d74a29d7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0159-4195060000-9ef9a2b6cf467c2d4335View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-5391010000-9468e17ecfa74ef2f510View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9230000000-54e2facca282054274c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000009000-cdf45767eab8a4271d53View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000009000-cdf45767eab8a4271d53View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03r0-0009000000-2df44bea42df0d836245View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093532
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065493
KNApSAcK IDNot Available
Chemspider ID74858261
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802369
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available