Showing metabocard for TG(13:0/13:0/18:4(6Z,9Z,12Z,15Z))[iso3] (BMDB0062957)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-08-29 17:14:29 UTC
Update Date2020-06-04 20:20:14 UTC
BMDB IDBMDB0062957
Secondary Accession Numbers
  • BMDB62957
Metabolite Identification
Common NameTG(13:0/13:0/18:4(6Z,9Z,12Z,15Z))[iso3]
DescriptionTG(13:0/13:0/18:4(6Z,9Z,12Z,15Z))[iso3] 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. Thus, TG(13:0/13:0/18:4(6Z,9Z,12Z,15Z))[iso3] is considered to be a triradylglycerol lipid molecule. TG(13:0/13:0/18:4(6Z,9Z,12Z,15Z))[iso3] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2S)-2,3-Bis(tridecanoyloxy)propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acidGenerator
Chemical FormulaC47H82O6
Average Molecular Weight743.167
Monoisotopic Molecular Weight742.61114036
IUPAC Name(2S)-2,3-bis(tridecanoyloxy)propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Traditional Name(2S)-2,3-bis(tridecanoyloxy)propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCC
InChI Identifier
InChI=1S/C47H82O6/c1-4-7-10-13-16-19-22-23-24-25-26-29-31-34-37-40-46(49)52-43-44(53-47(50)41-38-35-32-28-21-18-15-12-9-6-3)42-51-45(48)39-36-33-30-27-20-17-14-11-8-5-2/h7,10,16,19,23-24,26,29,44H,4-6,8-9,11-15,17-18,20-22,25,27-28,30-43H2,1-3H3/b10-7-,19-16-,24-23-,29-26-/t44-/m0/s1
InChI KeyZDGQXLQHDMBLIA-IGVGVCPDSA-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
  • Octadecanoid
  • 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
StatusDetected and Quantified
OriginNot Available
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
logP10.34ALOGPS
logP15.7ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count42ChemAxon
Refractivity227.35 m³·mol⁻¹ChemAxon
Polarizability95.11 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, Positivesplash10-056v-0491280600-861bccde1780ac10c8c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6s-0592133100-d437ec0b658cac1fd746View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053s-0691036000-cf56e5a6b2ea584d22eeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-06vj-0290020100-0c8251014ba75b778aa9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ta-0290000000-0aef358f3a2b5f5c6a0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08i0-2290000000-c81b0ec45dc8a77ec60aView in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MilkDetected and Quantified14 +/- 1 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified21 +/- 1 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified109 +/- 7 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified0.65 +/- 0.03 uMNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. A. Foroutan et al. (2019). A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation). Journal of Agricultural and Food Chemistry.