Showing metabocard for DG(14:1n5/0:0/22:2n6) (BMDB0096462)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:46:02 UTC
Update Date2020-04-22 18:58:17 UTC
BMDB IDBMDB0096462
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(14:1n5/0:0/22:2n6)
DescriptionDG(14:1n5/0:0/22:2n6) 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
(2S)-2-Hydroxy-3-[(5Z)-tetradec-5-enoyloxy]propyl (13Z,16Z)-docosa-13,16-dienoic acidHMDB
Diacylglycerol(14:1W5/0:0/22:2W6)HMDB
DG(14:1/0:0/22:2)HMDB
DG(36:3)HMDB
DAG(14:1/0:0/22:2)HMDB
DAG(36:3)HMDB
Diacylglycerol(14:1n5/0:0/22:2n6)HMDB
DAG(14:1N5/0:0/22:2N6)HMDB
DiglycerideHMDB
DAG(14:1W5/0:0/22:2W6)HMDB
DiacylglycerolHMDB
1-Myristoleoyl-3-docosadienoyl-sn-glycerolHMDB
DG(14:1W5/0:0/22:2W6)HMDB
Diacylglycerol(14:1/0:0/22:2)HMDB
1-(9Z-Tetradecenoyl)-3-(13Z,16Z-docosadienoyl)-sn-glycerolHMDB
Diacylglycerol(36:3)HMDB
DG(14:1n5/0:0/22:2n6)Lipid Annotator
Chemical FormulaC39H70O5
Average Molecular Weight618.984
Monoisotopic Molecular Weight618.522325354
IUPAC Name(2S)-2-hydroxy-3-[(5Z)-tetradec-5-enoyloxy]propyl (13Z,16Z)-docosa-13,16-dienoate
Traditional Name(2S)-2-hydroxy-3-[(5Z)-tetradec-5-enoyloxy]propyl (13Z,16Z)-docosa-13,16-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C39H70O5/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/h11,13,16-17,25,27,37,40H,3-10,12,14-15,18-24,26,28-36H2,1-2H3/b13-11-,17-16-,27-25-/t37-/m1/s1
InChI KeyHSMYAFONOKZMJI-QIINPRJESA-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
logP10.12ALOGPS
logP12.7ChemAxon
logS-7.7ALOGPS
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 Count35ChemAxon
Refractivity189.45 m³·mol⁻¹ChemAxon
Polarizability80.38 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, Positivesplash10-0kuu-1596150000-96ffefd3d73b86749593View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-10a3-7767329000-cdd80399c5362a1243ffView 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(14:1n5/0:0/22:2n6),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1189006000-b008f3ff29d2de81d03eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-067l-3398111000-54d2bf9772ae2bfe96bfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-3694140000-65d89511770ae93153dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0699-0098002000-ac7c9309f3d037125a06View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05p9-2097000000-6f39b207d034cbd84bd8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0arc-5297000000-ecd9031313538e5b87d7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014j-3085219000-d86fb8f162a545eb2ad0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06fr-5089001000-2afe9cf27133fe1ebd60View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05p9-4369000000-cd0e141daf5d7028d1e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-4256409000-baed5689b24a76b1d1f8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-1003-3459303000-996552c8cbe5e0b238ddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-9638100000-59a1d559d2199ded830aView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056147
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098607
KNApSAcK IDNot Available
Chemspider ID74854505
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801857
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available