Showing metabocard for DG(19:0/a-25:0/0:0) (BMDB0065386)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2020-03-04 17:01:10 UTC
Update Date2020-05-21 16:29:16 UTC
BMDB IDBMDB0065386
Secondary Accession Numbers
  • BMDB65386
Metabolite Identification
Common NameDG(19:0/a-25:0/0:0)
DescriptionDG(19:0/a-25:0/0:0) 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(19:0/a-25:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-nonadecyloyl-2-anteisopentacosanoyl-sn-glycerolSMPDB, HMDB
DG(19:0/a-25:0)SMPDB, HMDB
DG(44:0)SMPDB, HMDB
Dag(19:0/a-25:0)SMPDB, HMDB
Dag(44:0)SMPDB, HMDB
Diacylglycerol(19:0/a-25:0)SMPDB, HMDB
Diacylglycerol(44:0)SMPDB, HMDB
DiacylglycerolSMPDB, HMDB
DiglycerideSMPDB, HMDB
DG(19:0/a-25:0/0:0)SMPDB
1-nonadecanoyl-2-anteisopentacosanoyl-sn-glycerolLipid Annotator, HMDB
(2S)-1-Hydroxy-3-(nonadecanoyloxy)propan-2-yl 22-methyltetracosanoic acidGenerator, HMDB
Chemical FormulaC47H92O5
Average Molecular Weight737.248
Monoisotopic Molecular Weight736.694476062
IUPAC Name(2S)-1-hydroxy-3-(nonadecanoyloxy)propan-2-yl 22-methyltetracosanoate
Traditional Name(2S)-1-hydroxy-3-(nonadecanoyloxy)propan-2-yl 22-methyltetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C47H92O5/c1-4-6-7-8-9-10-11-12-13-19-22-25-28-31-34-37-40-46(49)51-43-45(42-48)52-47(50)41-38-35-32-29-26-23-20-17-15-14-16-18-21-24-27-30-33-36-39-44(3)5-2/h44-45,48H,4-43H2,1-3H3/t44?,45-/m0/s1
InChI KeyOVKDSSBODYZISC-AXFIPLKASA-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
logP10.81ALOGPS
logP17.18ChemAxon
logS-7.8ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count45ChemAxon
Refractivity222.86 m³·mol⁻¹ChemAxon
Polarizability100.12 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, Positivesplash10-0udi-0000000900-471203bec85cd15112fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05n0-0009900900-11de483caaa0f0bc883eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k9i-0009900900-4240df0604d654eb67a8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-2019500600-e6ecb2abf79f52e19075View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-3139100100-3a963b776d26c5444bc5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9413100000-067b72b5c7938adf75c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001a-2049000600-11a8856bba058c981108View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000t-4096500100-3b2f5905b7be5ecc1687View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0032-2196100000-6bb634a8f7db85da3a17View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000900-a2748a9f97c9302a930fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05n0-0008800900-2c2ae39e8ed0273c6952View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k9i-0008800900-8388acea059d79a225e2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000900-18f8c50dd7f77c625b40View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000900-18f8c50dd7f77c625b40View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03i0-0009900100-5552c6068110b6901c56View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094115
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066071
KNApSAcK IDNot Available
Chemspider ID74858537
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802639
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Diacylglycerol O-acyltransferase 1
General function:
Not Available
Specific function:
Catalyzes the terminal and only committed step in triacylglycerol synthesis by using diacylglycerol and fatty acyl CoA as substrates. In contrast to DGAT2 it is not essential for survival. May be involved in VLDL (very low density lipoprotein) assembly. Functions as the major acyl-CoA retinol acyltransferase (ARAT) in the skin, where it acts to maintain retinoid homeostasis and prevent retinoid toxicity leading to skin and hair disorders. In liver, plays a role in esterifying exogenous fatty acids to glycerol.
Gene Name:
DGAT1
Uniprot ID:
Q8MK44
Molecular weight:
55602.0
Reactions
DG(19:0/a-25:0/0:0) + Lauroyl-CoA → TG(19:0/a-25:0/12:0) + Coenzyme Adetails
DG(19:0/a-25:0/0:0) + Tridecanoyl-CoA → TG(19:0/a-25:0/13:0) + Coenzyme Adetails
DG(19:0/a-25:0/0:0) + Palmityl-CoA → TG(19:0/a-25:0/16:0) + Coenzyme Adetails
DG(19:0/a-25:0/0:0) + Heptadecanoyl CoA → TG(19:0/a-25:0/17:0) + Coenzyme Adetails
DG(19:0/a-25:0/0:0) + Stearoyl-CoA → TG(19:0/a-25:0/18:0) + Coenzyme Adetails