Showing metabocard for DG(22:5(7Z,10Z,13Z,16Z,19Z)/22:2(13Z,16Z)/0:0) (BMDB0007755)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:43:44 UTC
Update Date2020-05-11 18:36:28 UTC
BMDB IDBMDB0007755
Secondary Accession Numbers
  • BMDB07755
Metabolite Identification
Common NameDG(22:5(7Z,10Z,13Z,16Z,19Z)/22:2(13Z,16Z)/0:0)
DescriptionDG(22:5(7Z,10Z,13Z,16Z,19Z)/22:2(13Z,16Z)/0:0) belongs to the family of Diacylglycerols. These are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. DG(22:5(7Z,10Z,13Z,16Z,19Z)/22:2(13Z,16Z)/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Docosapentaenoyl-2-docosadienoyl-sn-glycerolHMDB
DAG(22:5/22:2)HMDB
DAG(22:5N3/22:2N6)HMDB
DAG(22:5W3/22:2W6)HMDB
DAG(44:7)HMDB
DG(22:5/22:2)HMDB
DG(22:5N3/22:2N6)HMDB
DG(22:5W3/22:2W6)HMDB
DG(44:7)HMDB
DiacylglycerolHMDB
Diacylglycerol(22:5/22:2)HMDB
Diacylglycerol(22:5n3/22:2n6)HMDB
Diacylglycerol(22:5W3/22:2W6)HMDB
Diacylglycerol(44:7)HMDB
DiglycerideHMDB
1-(7Z,10Z,13Z,16Z,19Z-Docosapentaenoyl)-2-(13Z,16Z-docosadienoyl)-sn-glycerolHMDB
DG(22:5(7Z,10Z,13Z,16Z,19Z)/22:2(13Z,16Z)/0:0)Lipid Annotator
Chemical FormulaC47H78O5
Average Molecular Weight723.1192
Monoisotopic Molecular Weight722.584925606
IUPAC Name(2S)-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-hydroxypropyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Traditional Namediacylglycerol
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C47H78O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23,25,29,31,45,48H,3-4,6,8-10,15-16,21-22,24,26-28,30,32-44H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,31-29-/t45-/m0/s1
InChI KeyQLJQNRSBMJLMHM-DWHRNJHJSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1,2-diacylglycerols
Alternative Parents
Substituents
  • 1,2-acyl-sn-glycerol
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP9.92ALOGPS
logP14.8ChemAxon
logS-7.8ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count39ChemAxon
Refractivity230.73 m³·mol⁻¹ChemAxon
Polarizability91.05 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000900-9ad362d348b230114d67View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052o-0009000400-325b91481524ed88e820View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000f-0009000400-3076d96e458eae5d40bfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000900-23c6224e656e3a1fccebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052o-0009000400-1b00c8ad024657df3811View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000f-0009000400-73b4e1deeb4873adec9fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000900-deaa9c89a27cd482add9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000900-deaa9c89a27cd482add9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-0001900000-3cc6d3024f7adda119cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fr-1009200700-2c6524f7d5c51ef31bc9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00b9-4009000000-b3b5a45480c5f74a65a5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ti-2009000000-97bb8ffac1defb2b6b0fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-4206247900-fd166501783a78034460View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-2029011000-559f2cc8ba0c2357c886View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0159-3249010000-1e746049b37f29f17310View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen Locations
  • All Tissues
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
All TissuesExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0007755
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB024948
KNApSAcK IDNot Available
Chemspider ID24766416
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53478508
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available