Showing metabocard for DG(22:0/12:0/0:0) (BMDB0065687)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2020-03-04 17:06:21 UTC
Update Date2020-05-21 16:29:12 UTC
BMDB IDBMDB0065687
Secondary Accession Numbers
  • BMDB65687
Metabolite Identification
Common NameDG(22:0/12:0/0:0)
DescriptionDG(22:0/12:0/0:0) 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(22:0/12:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Behenoyl-2-lauroyl-sn-glycerolHMDB
DG(34:0)HMDB
DAG(22:0/12:0/0:0)HMDB
DAG(34:0)HMDB
Diacylglycerol(22:0/12:0/0:0)HMDB
Diacylglycerol(34:0)HMDB
DiacylglycerolHMDB
DiglycerideHMDB
DG(22:0/12:0)HMDB
Diacylglycerol(22:0/12:0)HMDB
1-Behenoyl-2-dodecanoyl-sn-glycerolHMDB
1-Docosanoyl-2-dodecanoyl-sn-glycerolHMDB
DAG(22:0/12:0)HMDB
(2S)-2-(Dodecanoyloxy)-3-hydroxypropyl docosanoic acidHMDB
1-behenoyl-2-lauroyl-sn-glycerol SMPDB, HMDB
DG(34:0) SMPDB, HMDB
Dag(22:0/12:0/0:0) SMPDB, HMDB
Dag(34:0) SMPDB, HMDB
Diacylglycerol(22:0/12:0/0:0) SMPDB, HMDB
Diacylglycerol(34:0) SMPDB, HMDB
Diacylglycerol SMPDB, HMDB
DG(22:0/12:0/0:0)SMPDB
Chemical FormulaC37H72O5
Average Molecular Weight596.978
Monoisotopic Molecular Weight596.537975418
IUPAC Name(2S)-2-(dodecanoyloxy)-3-hydroxypropyl docosanoate
Traditional Name(2S)-2-(dodecanoyloxy)-3-hydroxypropyl docosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChI Identifier
InChI=1S/C37H72O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-23-12-10-8-6-4-2/h35,38H,3-34H2,1-2H3/t35-/m0/s1
InChI KeyNVQYILZQSHTZGF-DHUJRADRSA-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
logP10.17ALOGPS
logP12.89ChemAxon
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 Count36ChemAxon
Refractivity176.9 m³·mol⁻¹ChemAxon
Polarizability79.39 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, Positivesplash10-0g59-9428466000-f8c1c4061a46885d4a91View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(22:0/12:0/0:0),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000009000-225e45a97a85093b82dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-054k-0099071000-5ad68e812b0a091f0c65View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06r2-0099036000-c7b9551bd8092390cf1cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000009000-af6a422dabc6060234c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-054k-0099071000-6c0edab870880ec9a35dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06r2-0099036000-4cad0afea7120785e1d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-055b-1961060000-53e69fc27662400a74e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05c2-4915020000-a52e4ba22d675eaf5aadView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-8912000000-856fe9d0e245367e878aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000009000-05c8a9d62d254739db0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000009000-05c8a9d62d254739db0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-016r-0091701000-40b3f99e6752dfc50781View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-2806390000-caef4e318b79c474bb1bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-007a-3449010000-5202eed984dd15f51386View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0079-1719000000-691b9c7393ff1df63056View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094417
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066373
KNApSAcK IDNot Available
Chemspider ID74858685
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802787
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(22:0/12:0/0:0) + Tridecanoyl-CoA → TG(22:0/12:0/13:0) + Coenzyme Adetails
DG(22:0/12:0/0:0) + Lauroyl-CoA → TG(22:0/12:0/12:0) + Coenzyme Adetails
DG(22:0/12:0/0:0) + Stearoyl-CoA → TG(22:0/12:0/18:0) + Coenzyme Adetails