Showing metabocard for DG(16:1n7/0:0/18:3n3) (BMDB0096486)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:48:03 UTC
Update Date2020-04-22 18:58:26 UTC
BMDB IDBMDB0096486
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(16:1n7/0:0/18:3n3)
DescriptionDG(16:1n7/0:0/18:3n3) 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)-3-[(7Z)-Hexadec-7-enoyloxy]-2-hydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acidHMDB
Diacylglycerol(16:1n7/0:0/18:3n3)HMDB
DAG(16:1N7/0:0/18:3N3)HMDB
DAG(16:1W7/0:0/18:3W3)HMDB
Diacylglycerol(34:4)HMDB
DG(16:1W7/0:0/18:3W3)HMDB
DiglycerideHMDB
DAG(34:4)HMDB
Diacylglycerol(16:1/0:0/18:3)HMDB
DAG(16:1/0:0/18:3)HMDB
1-Palmitoleoyl-3-a-linolenoyl-sn-glycerolHMDB
DiacylglycerolHMDB
DG(34:4)HMDB
Diacylglycerol(16:1W7/0:0/18:3W3)HMDB
1-(9Z-Hexadecenoyl)-3-(9Z,12Z,15Z-octadeatrienoyl)-sn-glycerolHMDB
DG(16:1/0:0/18:3)HMDB
DG(16:1n7/0:0/18:3n3)Lipid Annotator
Chemical FormulaC37H64O5
Average Molecular Weight588.914
Monoisotopic Molecular Weight588.475375161
IUPAC Name(2S)-3-[(7Z)-hexadec-7-enoyloxy]-2-hydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Traditional Name(2S)-3-[(7Z)-hexadec-7-enoyloxy]-2-hydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C37H64O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-34-35(38)33-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21,35,38H,3-4,6,8-10,12,14-16,20,22-34H2,1-2H3/b7-5-,13-11-,18-17-,21-19-/t35-/m1/s1
InChI KeyKBYRTZWNKBDCRG-SWVGXLQOSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassLineolic acids and derivatives
Direct ParentLineolic acids and derivatives
Alternative Parents
Substituents
  • Octadecanoid
  • 1,3-acyl-sn-glycerol
  • Diacylglycerol
  • Diradylglycerol
  • Fatty acid ester
  • Glycerolipid
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • 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
logP9.41ALOGPS
logP11.44ChemAxon
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
Refractivity181.37 m³·mol⁻¹ChemAxon
Polarizability75.2 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, Positivesplash10-01p9-1495010000-e87501b0fb052d006fd4View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-000j-6594104000-33de02b809cb59a0b72fView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(16:1n7/0:0/18:3n3),1TMS,#1" TMS) - 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, Positivesplash10-01p9-1095050000-eee19bf83f539f490499View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08g9-2193010000-5d77ee09afe519ee401cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-091d-1291210000-846e518ed71471d66e2dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0kbr-0091010000-fa601583e02dd1fe66eeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pdr-1090000000-48e0cf1ff09469d560cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pdr-2090000000-c957a702e0d406617d0dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0550-3049060000-497a99a2033bb58978c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-5096010000-1d40f671381878cc8389View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0h09-2190000000-f203e4c5db899f8f0b82View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-3134790000-69908a69b7a0bb89d2cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01p9-9567820000-b3de5ce17934ae4364d2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-005a-9565400000-46cb45bbf09e808ad026View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056171
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098631
KNApSAcK IDNot Available
Chemspider ID74854528
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801881
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available