Showing metabocard for TG(15:0/18:2(9Z,12Z)/20:1(11Z))[iso6] (BMDB0063332)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-08-29 17:20:09 UTC
Update Date2020-06-04 20:20:55 UTC
BMDB IDBMDB0063332
Secondary Accession Numbers
  • BMDB63332
Metabolite Identification
Common NameTG(15:0/18:2(9Z,12Z)/20:1(11Z))[iso6]
DescriptionTG(15:0/18:2(9Z,12Z)/20:1(11Z))[iso6] 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(15:0/18:2(9Z,12Z)/20:1(11Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(15:0/18:2(9Z,12Z)/20:1(11Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Pentadecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(11-eicosenoyl)-glycerolHMDB
1-Pentadecanoyl-2-linoleoyl-3-eicosenoyl-glycerolHMDB
TAG(15:0/18:2/20:1)HMDB
TAG(53:3)HMDB
TG(15:0/18:2/20:1)HMDB
TG(53:3)HMDB
Tracylglycerol(15:0/18:2/20:1)HMDB
Tracylglycerol(53:3)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(15:0/18:2(9Z,12Z)/20:1(11Z))Lipid Annotator
Chemical FormulaC56H102O6
Average Molecular Weight871.426
Monoisotopic Molecular Weight870.767641004
IUPAC Name(2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(pentadecanoyloxy)propyl (11Z)-icos-11-enoate
Traditional Name(2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(pentadecanoyloxy)propyl (11Z)-icos-11-enoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C56H102O6/c1-4-7-10-13-16-19-22-25-27-28-30-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h17,20,25-27,29,53H,4-16,18-19,21-24,28,30-52H2,1-3H3/b20-17-,27-25-,29-26-/t53-/m0/s1
InChI KeyRHODOWWOHRDFEP-ULHRXQEYSA-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
StatusDetected and Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • 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
logP10.81ALOGPS
logP20.06ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity267.65 m³·mol⁻¹ChemAxon
Polarizability115.13 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, Positivesplash10-000i-0000000090-d94538451f823a694cbfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-d94538451f823a694cbfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03ox-0000094030-f70ecc41fa2601365929View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052f-0092010010-47b32dc09c59add16b5bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-0094000000-06fa1c3413782e55bb84View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-2092000000-61fed1ca3408d7fdbfc9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-4240041390-9beb4e7456702b68b909View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-8390001320-6402c2e298cc005e12b4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-1394000000-1cb6b02f9bd273a6bcb9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-066r-0075034090-bdba18a0ca115ad7b20aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0089010000-60e8384e6fecc0e03e11View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2097000000-ec8828b6dd2d1e01b042View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000090-2ed6501835d1a0c9eb52View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000090-2ed6501835d1a0c9eb52View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ak-0009099090-d35c937fa1208d23d479View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000090-95a70bce940198e3eb0bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-95a70bce940198e3eb0bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03ox-0020094030-f0d1fff27d4a6ce91e7eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000090-6d2b3e2f9cec284401b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-6d2b3e2f9cec284401b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0000000090-6d2b3e2f9cec284401b0View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen Locations
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MilkDetected and Quantified12.4 +/- 0.4 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified24 +/- 4 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified117 +/- 5 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified0.58 +/- 0.02 uMNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0043405
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 Compound131754526
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.