Showing metabocard for TG(15:0/14:1(9Z)/20:3(5Z,8Z,11Z)) (BMDB0097982)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 17:52:11 UTC
Update Date2020-04-22 19:07:53 UTC
BMDB IDBMDB0097982
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(15:0/14:1(9Z)/20:3(5Z,8Z,11Z))
DescriptionTG(15:0/14:1(9Z)/20:3(5Z,8Z,11Z)) 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(15:0/14:1(9Z)/20:3(5Z,8Z,11Z)) is made up of one pentadecanoyl(R1), one 9Z-tetradecenoyl(R2), and one 5Z,8Z,11Z-eicosatrienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Pentadecanoyl-2-(9Z-tetradecenoyl)-3-(5Z,8Z,11Z-eicosatrienoyl)-glycerolHMDB
1-Pentadecanoyl-2-myristoleoyl-3-meadoyl-glycerolHMDB
TAG(15:0/14:1/20:3)HMDB
TAG(49:4)HMDB
TG(15:0/14:1/20:3)HMDB
TG(49:4)HMDB
Tracylglycerol(15:0/14:1/20:3)HMDB
Tracylglycerol(49:4)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(15:0/14:1(9Z)/20:3(5Z,8Z,11Z))Lipid Annotator
Chemical FormulaC52H92O6
Average Molecular Weight813.302
Monoisotopic Molecular Weight812.689390682
IUPAC Name(2S)-3-(pentadecanoyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
Traditional Name(2S)-3-(pentadecanoyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCC
InChI Identifier
InChI=1S/C52H92O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-31-33-36-39-42-45-51(54)57-48-49(58-52(55)46-43-40-37-34-29-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-30-23-20-17-14-11-8-5-2/h15,18,24-25,27-28,33,36,49H,4-14,16-17,19-23,26,29-32,34-35,37-48H2,1-3H3/b18-15-,25-24-,28-27-,36-33-/t49-/m0/s1
InChI KeyRHUMXLNSYBFWIV-LYZDZPDVSA-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
  • 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
logP10.68ALOGPS
logP17.92ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count47ChemAxon
Refractivity250.36 m³·mol⁻¹ChemAxon
Polarizability106.03 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, Positivesplash10-001i-0000000090-5ae95a4bfe1a352cdd49View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-5ae95a4bfe1a352cdd49View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0c79-0000090020-7cb69799f5af56b5506dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-059l-0092010010-aa50099bd43fe8ee5653View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-0093000000-bc72b018fb3d7cce5fd5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-2192000000-0782233abb1e96b4e0a3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000090-f71570417e211b7ca923View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-f71570417e211b7ca923View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-04mo-0004090040-c7e6f3f65ee1d502a5eaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08fr-5350063390-b11867f8dfe043986919View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-7261002900-1ea23fd9e48aed9fb430View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4j-1394002100-62bbc01e9105c2c9a9ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000090-892d4d8223535e3851f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-892d4d8223535e3851f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0c0i-0010090020-59cfbce4ddd8b61f10d0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-08fr-0092060040-44fe4c5d02af7b67da67View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udj-0092010000-68951e7ffcd8717678a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2094000000-8c3f3b82ded20ce52a26View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000090-e1c9d06e93a9f3d28566View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-e1c9d06e93a9f3d28566View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0000000090-e1c9d06e93a9f3d28566View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0043174
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 Compound131754301
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available