Showing metabocard for TG(8:0/12:0/12:0) (BMDB0075307)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2020-03-06 03:55:13 UTC
Update Date2020-05-21 16:29:15 UTC
BMDB IDBMDB0075307
Secondary Accession Numbers
  • BMDB75307
Metabolite Identification
Common NameTG(8:0/12:0/12:0)
DescriptionTG(8:0/12:0/12:0) belongs to the family of triradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. Their general formula is [R1]OCC(CO[R2])O[R3]. TG(8:0/12:0/12:0) is made up of one octanoyl(R1), one dodecanoyl(R2), and one dodecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-capryloyl-2-lauroyl-3-lauroyl-glycerol SMPDB, HMDB
TG(32:0) SMPDB, HMDB
Tag(8:0/12:0/12:0) SMPDB, HMDB
Tag(32:0) SMPDB, HMDB
Triacylglycerol(8:0/12:0/12:0) SMPDB, HMDB
Triacylglycerol(32:0) SMPDB, HMDB
Triacylglycerol SMPDB, HMDB
TriglycerideSMPDB, HMDB
TG(8:0/12:0/12:0)SMPDB
1-capryloyl-2-dodecanoyl-3-dodecanoyl-glycerolLipid Annotator, HMDB
TG(32:0)Lipid Annotator
TriacylglycerolLipid Annotator
Tracylglycerol(32:0)Lipid Annotator, HMDB
1-octanoyl-2-dodecanoyl-3-dodecanoyl-glycerolLipid Annotator, HMDB
TAG(8:0/12:0/12:0)Lipid Annotator
TAG(32:0)Lipid Annotator
Tracylglycerol(8:0/12:0/12:0)Lipid Annotator, HMDB
Chemical FormulaC35H66O6
Average Molecular Weight582.907
Monoisotopic Molecular Weight582.485939845
IUPAC Name(2S)-1-(dodecanoyloxy)-3-(octanoyloxy)propan-2-yl dodecanoate
Traditional Name(2S)-1-(dodecanoyloxy)-3-(octanoyloxy)propan-2-yl dodecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChI Identifier
InChI=1S/C35H66O6/c1-4-7-10-13-15-17-19-22-25-28-34(37)40-31-32(30-39-33(36)27-24-21-12-9-6-3)41-35(38)29-26-23-20-18-16-14-11-8-5-2/h32H,4-31H2,1-3H3/t32-/m0/s1
InChI KeyJUSFMNAZAGJNRN-YTTGMZPUSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentTriacylglycerols
Alternative Parents
Substituents
  • Triacyl-sn-glycerol
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • 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
logP9.17ALOGPS
logP11.81ChemAxon
logS-7.6ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity167.67 m³·mol⁻¹ChemAxon
Polarizability74.87 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000009000-4c76ec6107ccb7af929fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000009000-4c76ec6107ccb7af929fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001r-0009961000-ed4b2b4cbf2739a69c3bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-3202190000-ba48b467e6373fbb329dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053r-9633570000-191ea0839a046060bb58View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4j-9650000000-948b4c7a3aab5103822fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000009000-af8097fef13e8ac85464View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000009000-af8097fef13e8ac85464View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000009000-af8097fef13e8ac85464View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0934380000-b0c80d939f1f454d63aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0981100000-d1b3355f83b209b4df62View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004m-0931100000-c7d92e39917ff390abdeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000090000-33268f40f06e2cbe7453View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000090000-33268f40f06e2cbe7453View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052u-0099990000-2b8f65140f833e5f44fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000009000-fd35969aa4d97408aa08View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000009000-fd35969aa4d97408aa08View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001r-0309961000-3c110fe5a1bd89004090View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0071934
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB043935
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131778736
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(8:0/12:0/0:0) + Lauroyl-CoA → TG(8:0/12:0/12:0) + Coenzyme Adetails