Showing metabocard for DG(20:0/i-19:0/0:0) (BMDB0065466)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 17:02:33 UTC
Update Date2020-04-22 16:05:43 UTC
BMDB IDBMDB0065466
Secondary Accession Numbers
  • BMDB65466
Metabolite Identification
Common NameDG(20:0/i-19:0/0:0)
DescriptionDG(20:0/i-19:0/0:0) 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(20:0/i-19:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-arachidoyl-2-isononadecanoyl-sn-glycerolSMPDB, HMDB
DG(20:0/i-19:0)SMPDB, HMDB
DG(39:0)SMPDB, HMDB
Dag(20:0/i-19:0)SMPDB, HMDB
Dag(39:0)SMPDB, HMDB
Diacylglycerol(20:0/i-19:0)SMPDB, HMDB
Diacylglycerol(39:0)SMPDB, HMDB
DiacylglycerolSMPDB, HMDB
DiglycerideSMPDB, HMDB
DG(20:0/i-19:0/0:0)SMPDB
1-eicosanoyl-2-isononadecanoyl-sn-glycerolLipid Annotator, HMDB
1-arachidonyl-2-isononadecanoyl-sn-glycerolLipid Annotator, HMDB
(2S)-3-Hydroxy-2-[(17-methyloctadecanoyl)oxy]propyl icosanoic acidGenerator, HMDB
Chemical FormulaC42H82O5
Average Molecular Weight667.113
Monoisotopic Molecular Weight666.61622574
IUPAC Name(2S)-3-hydroxy-2-[(17-methyloctadecanoyl)oxy]propyl icosanoate
Traditional Name(2S)-3-hydroxy-2-[(17-methyloctadecanoyl)oxy]propyl icosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C42H82O5/c1-4-5-6-7-8-9-10-11-12-13-14-17-20-23-26-29-32-35-41(44)46-38-40(37-43)47-42(45)36-33-30-27-24-21-18-15-16-19-22-25-28-31-34-39(2)3/h39-40,43H,4-38H2,1-3H3/t40-/m0/s1
InChI KeyBUFFENFRXFVUGS-FAIXQHPJSA-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 locationsNot Available
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
logP10.48ALOGPS
logP14.96ChemAxon
logS-7.7ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count40ChemAxon
Refractivity199.85 m³·mol⁻¹ChemAxon
Polarizability89.55 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 (TMS_1_1) - 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, Positivesplash10-001i-0000009000-8c6be58e6753ff36c4b4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066s-0009004000-8695a14d9d73c10f7489View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-067i-0009004000-29b5340d21cf7eafdc6cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000009000-894e2b2cd4fb37110471View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066s-0009004000-c8cfa961b3226494b11bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-067i-0009004000-00a42c4dd15fda05da93View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000009000-18f98733392abc619003View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000009000-18f98733392abc619003View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004o-0009000000-fd7a3d6a6bfbf190f744View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05o0-2096006000-84f1968da1159b8a6a63View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053s-4394001000-1b1b2aa68ce3b32551f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9431000000-d02b2b25514c9f42e418View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014j-2079007000-2cd6e136fbe64f1873acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03ka-2059000000-9587cebed27477a88853View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08i4-2196000000-e7f9ba2babde6f2362deView in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094195
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066151
KNApSAcK IDNot Available
Chemspider ID74858577
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802679
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available