Showing metabocard for TG(13:0/18:1(9Z)/20:3(8Z,11Z,14Z))[iso6] (BMDB0062999)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-08-29 17:15:11 UTC
Update Date2020-06-04 20:15:06 UTC
MCDB ID BMDB0062999
Secondary Accession Numbers
  • BMDB62999
Metabolite Identification
Common NameTG(13:0/18:1(9Z)/20:3(8Z,11Z,14Z))[iso6]
DescriptionTG(13:0/18:1(9Z)/20:3(8Z,11Z,14Z))[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(13:0/18:1(9Z)/20:3(8Z,11Z,14Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(13:0/18:1(9Z)/20:3(8Z,11Z,14Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2S)-2-[(9Z)-Octadec-9-enoyloxy]-3-(tridecanoyloxy)propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoic acidGenerator
Chemical FormulaC54H96O6
Average Molecular Weight841.356
Monoisotopic Molecular Weight840.720690811
IUPAC Name(2S)-2-[(9Z)-octadec-9-enoyloxy]-3-(tridecanoyloxy)propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Traditional Name(2S)-2-[(9Z)-octadec-9-enoyloxy]-3-(tridecanoyloxy)propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C54H96O6/c1-4-7-10-13-16-19-22-24-26-27-29-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-31-28-25-23-20-17-14-11-8-5-2/h16,19,24-26,28-30,51H,4-15,17-18,20-23,27,31-50H2,1-3H3/b19-16-,26-24-,28-25-,30-29-/t51-/m0/s1
InChI KeyFVIWAMDZIUQJFG-ISFQXSLXSA-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
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
logP10.73ALOGPS
logP18.81ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count49ChemAxon
Refractivity259.56 m³·mol⁻¹ChemAxon
Polarizability109.65 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05n4-0391041040-4eac1f05346617c4d1432019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00rb-0391021100-a0dd90703c6514e9b2dc2019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-029b-0391001400-3a5a8a9218a05b8907492019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-06rj-0393020010-65e279d4d25f20f4f7c72019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-0295000000-278172008f6a91b9d9862019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08fr-2292000000-907d18887d528a4103142019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-38b6ddd6ecc92962e4472021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-38b6ddd6ecc92962e4472021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03ea-0009099090-3d284661c8d58c4cbaad2021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000090-da572cbb2663eacf2a0b2021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000090-da572cbb2663eacf2a0b2021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0000000090-da572cbb2663eacf2a0b2021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000090-2f81a00578abdfe467af2021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000090-2f81a00578abdfe467af2021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a7c-0010094030-38a8860dc2bdaa0315d92021-10-21View Spectrum
Concentrations
StatusValueReferenceDetails
Detected and Quantified8.6 +/- 0.3 uM details
Detected and Quantified20 +/- 2 uM details
Detected and Quantified71 +/- 8 uM details
Detected and Quantified0.21 +/- 0.02 uM details
HMDB IDHMDB0304677
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB 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.