Showing metabocard for DG(14:1n5/0:0/22:5n6) (BMDB0096464)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:46:12 UTC
Update Date2020-04-22 18:58:17 UTC
BMDB IDBMDB0096464
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(14:1n5/0:0/22:5n6)
DescriptionDG(14:1n5/0:0/22:5n6) 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. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2R)-2-Hydroxy-3-[(5Z)-tetradec-5-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acidHMDB
DAG(14:1N5/0:0/22:5N6)HMDB
Diacylglycerol(36:6)HMDB
DG(14:1W5/0:0/22:5W6)HMDB
DAG(14:1W5/0:0/22:5W6)HMDB
Diacylglycerol(14:1/0:0/22:5)HMDB
DiglycerideHMDB
Diacylglycerol(14:1n5/0:0/22:5n6)HMDB
DG(36:6)HMDB
DG(14:1/0:0/22:5)HMDB
DAG(14:1/0:0/22:5)HMDB
DiacylglycerolHMDB
1-Myristoleoyl-3-osbondoyl-sn-glycerolHMDB
Diacylglycerol(14:1W5/0:0/22:5W6)HMDB
1-(9Z-Tetradecenoyl)-3-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycerolHMDB
DAG(36:6)HMDB
DG(14:1n5/0:0/22:5n6)Lipid Annotator
Chemical FormulaC39H64O5
Average Molecular Weight612.936
Monoisotopic Molecular Weight612.475375161
IUPAC Name(2R)-2-hydroxy-3-[(5Z)-tetradec-5-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Traditional Name(2R)-2-hydroxy-3-[(5Z)-tetradec-5-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCC\C=C/CCCCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(42)44-36-37(40)35-43-38(41)33-31-29-27-25-23-14-12-10-8-6-4-2/h11,13,16-17,19-20,22,24-25,27-28,30,37,40H,3-10,12,14-15,18,21,23,26,29,31-36H2,1-2H3/b13-11-,17-16-,20-19-,24-22-,27-25-,30-28-/t37-/m1/s1
InChI KeyCDTXMUFCBIHNCK-NUUBBBAFSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1,3-diacylglycerols
Alternative Parents
Substituents
  • 1,3-acyl-sn-glycerol
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP8.84ALOGPS
logP11.61ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)13.63ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count32ChemAxon
Refractivity192.8 m³·mol⁻¹ChemAxon
Polarizability75.66 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 (Non-derivatized) - 70eV, Positivesplash10-0lz0-2495040000-32496940078ddc7f2a11View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-02h0-9778428000-5b9bcf11075b2e1ed35aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(14:1n5/0:0/22:5n6),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08fr-1198124000-7e29a63f9db25fce1bc3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bu9-3396120000-aa1e53d315f868b09142View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02t9-2793230000-6cc80d9399d7cbe65712View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01t9-0098002000-840bf7c006cfbaa16008View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-2097000000-2a31b47d4797a63cc040View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-5297000000-b082725f682c7a5346cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2259267000-7358482ce246566a8b89View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bti-1259330000-ed517647482edbe6cafaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ap0-1369530000-838b2ccea4e955301677View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-08j0-4089005000-b5fe886a38debbedb362View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08i0-6098001000-4660305b30f1f846bd8fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06vi-5496000000-f85f4f6f18bc5c695755View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056149
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098609
KNApSAcK IDNot Available
Chemspider ID74854507
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801859
PDB IDNot Available
ChEBI ID178270
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available