Showing metabocard for TG(18:3(6Z,9Z,12Z)/15:0/20:5(5Z,8Z,11Z,14Z,17Z)) (BMDB0106599)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 09:23:25 UTC
Update Date2020-04-22 20:02:31 UTC
BMDB IDBMDB0106599
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:3(6Z,9Z,12Z)/15:0/20:5(5Z,8Z,11Z,14Z,17Z))
DescriptionTG(18:3(6Z,9Z,12Z)/15:0/20:5(5Z,8Z,11Z,14Z,17Z)) 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(18:3(6Z,9Z,12Z)/15:0/20:5(5Z,8Z,11Z,14Z,17Z)) is made up of one 6Z,9Z,12Z-octadecatrienoyl(R1), one pentadecanoyl(R2), and one 5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(6Z,9Z,12Z-Octadecatrienoyl)-2-pentadecanoyl-3-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-glycerolHMDB
1-g-Linolenoyl-2-pentadecanoyl-3-eicosapentaenoyl-glycerolHMDB
TAG(18:3/15:0/20:5)HMDB
TAG(53:8)HMDB
TG(18:3/15:0/20:5)HMDB
TG(53:8)HMDB
Tracylglycerol(18:3/15:0/20:5)HMDB
Tracylglycerol(53:8)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(18:3(6Z,9Z,12Z)/15:0/20:5(5Z,8Z,11Z,14Z,17Z))Lipid Annotator
Chemical FormulaC56H92O6
Average Molecular Weight861.346
Monoisotopic Molecular Weight860.689390682
IUPAC Name(2S)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-(pentadecanoyloxy)propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Traditional Name(2S)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-(pentadecanoyloxy)propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C56H92O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-37-40-43-46-49-55(58)61-52-53(62-56(59)50-47-44-41-38-33-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-27,29-30,32,34,36-37,40,53H,4-6,8-9,11-15,18,21-24,28,31,33,35,38-39,41-52H2,1-3H3/b10-7-,19-16-,20-17-,27-25-,29-26-,32-30-,36-34-,40-37-/t53-/m0/s1
InChI KeyLANXKYZDCZRVAG-XLDVJFRQSA-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
logP10.24ALOGPS
logP18.25ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count47ChemAxon
Refractivity273.23 m³·mol⁻¹ChemAxon
Polarizability108.72 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, Positivesplash10-004i-0000000090-40b46317e322f7a5a0b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000090-40b46317e322f7a5a0b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0cz9-0000094030-d4b41d792ac2626db81dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0pe9-0092001010-80b3d594d60a67b831b6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zir-0093000000-1bffc17e69b99b18308eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pec-2092000000-b0a4a5a3a6913b76ac65View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-053r-0094041020-46df86d2113eafcddb09View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0098000000-5a3e6ebda07d558afef9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066r-2097000000-0a4292f3383f2431ac37View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03fr-1141032390-f65be027c1bdbb2fb6a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-6380000940-7fab01533f9f9ad1b825View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0192000300-660526b9807fde698757View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000090-19b25562278f6e941106View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-19b25562278f6e941106View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0000000090-19b25562278f6e941106View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000090-d976939b457bc0335776View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000090-d976939b457bc0335776View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0cz9-0020094030-5376ebbf13101aaed9e7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000090-458bbeb57ae8352d05f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-458bbeb57ae8352d05f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bn0-0009099090-10c78c4bff92c13f0ffaView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0052869
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 Compound131763520
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available