Showing metabocard for TG(15:0/22:0/22:4(7Z,10Z,13Z,16Z)) (BMDB0062347)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-07-17 17:31:02 UTC
Update Date2020-04-22 15:52:12 UTC
BMDB IDBMDB0062347
Secondary Accession Numbers
  • BMDB62347
Metabolite Identification
Common NameTG(15:0/22:0/22:4(7Z,10Z,13Z,16Z))
DescriptionTG(15:0/22:0/22:4(7Z,10Z,13Z,16Z)), also known as tag(15:0/22:0/22:4) or tag(59:4), 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. TG(15:0/22:0/22:4(7Z,10Z,13Z,16Z)) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). TG(15:0/22:0/22:4(7Z,10Z,13Z,16Z)) can be biosynthesized from DG(15:0/22:0/0:0) and adrenoyl-CoA through its interaction with the enzyme diacylglycerol O-acyltransferase. In cattle, TG(15:0/22:0/22:4(7Z,10Z,13Z,16Z)) is involved in the metabolic pathway called de novo triacylglycerol biosynthesis TG(15:0/22:0/22:4(7Z,10Z,13Z,16Z)) pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Pentadecanoyl-2-behenoyl-3-adrenoyl-glycerolHMDB
1-Pentadecanoyl-2-docosanoyl-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-glycerolHMDB
TAG(15:0/22:0/22:4)HMDB
TAG(59:4)HMDB
TG(15:0/22:0/22:4)HMDB
TG(59:4)HMDB
Tracylglycerol(15:0/22:0/22:4)HMDB
Tracylglycerol(59:4)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(15:0/22:0/22:4(7Z,10Z,13Z,16Z))Lipid Annotator
Chemical FormulaC62H112O6
Average Molecular Weight953.572
Monoisotopic Molecular Weight952.845891326
IUPAC Name(2S)-2-(docosanoyloxy)-3-(pentadecanoyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Traditional Name(2S)-2-(docosanoyloxy)-3-(pentadecanoyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C62H112O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h16,19,25,27,31,33,37,40,59H,4-15,17-18,20-24,26,28-30,32,34-36,38-39,41-58H2,1-3H3/b19-16-,27-25-,33-31-,40-37-/t59-/m0/s1
InChI KeyNREQOBXZRZZFOK-ZZJCQLRLSA-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 but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP22.37Extrapolated
Predicted Properties
PropertyValueSource
logP10.85ALOGPS
logP22.37ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count57ChemAxon
Refractivity296.37 m³·mol⁻¹ChemAxon
Polarizability128.03 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, Positivesplash10-00di-0000000009-b8eee12751558e517d20View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-b8eee12751558e517d20View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03k9-0000009403-0407ea4b03a63504ffc2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03l3-0079002002-1d4908893be9872003ffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01x3-0089001000-5a0d835220cd365b2b52View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-008l-3179000000-f1ba1b4dbb65b6fba694View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uk9-3216005029-c02812e986e3448eb0a7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-5009000042-39cd5c31aa73243e15a0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0209000010-8f70aa5896bfc4ed2f05View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000009-a112f6375aa859586062View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-a112f6375aa859586062View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03k9-0001009403-9e5e43e98419bd992ea4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-d153cf456e0516217637View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-d153cf456e0516217637View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0670-0009009909-70cb849bc7246dfa579fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uyi-0059007106-4ab813017252583a054aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0039001000-b82b944421f32f44e211View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05uu-1049000000-d808c8964122c2f58d24View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-2dd285dbea915ea4a600View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-2dd285dbea915ea4a600View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000000009-2dd285dbea915ea4a600View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen Locations
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MilkDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0043125
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 Compound131754253
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Tang C, Zhang K, Zhan T, Zhao Q, Zhang J: Metabolic Characterization of Dairy Cows Treated with Gossypol by Blood Biochemistry and Body Fluid Untargeted Metabolome Analyses. J Agric Food Chem. 2017 Oct 25;65(42):9369-9378. doi: 10.1021/acs.jafc.7b03544. Epub 2017 Oct 17. [PubMed:28965405 ]