Showing metabocard for DG(12:0/i-18:0/0:0) (BMDB0064365)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:42:18 UTC
Update Date2020-04-22 15:58:45 UTC
BMDB IDBMDB0064365
Secondary Accession Numbers
  • BMDB64365
Metabolite Identification
Common NameDG(12:0/i-18:0/0:0)
DescriptionDG(12:0/i-18:0/0:0) 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(12:0/i-18:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Dodecanoyl-2-isooctadecanoyl-sn-glycerolHMDB
DAG(30:0)HMDB
Diacylglycerol(30:0)HMDB
DG(12:0/I-18:0)HMDB
DAG(12:0/I-18:0)HMDB
DiglycerideHMDB
DG(30:0)HMDB
DiacylglycerolHMDB
Diacylglycerol(12:0/i-18:0)HMDB
DG(12:0/i-18:0/0:0)Lipid Annotator
Chemical FormulaC33H64O5
Average Molecular Weight540.87
Monoisotopic Molecular Weight540.475375161
IUPAC Name(2S)-1-(dodecanoyloxy)-3-hydroxypropan-2-yl 16-methylheptadecanoate
Traditional Name(2S)-1-(dodecanoyloxy)-3-hydroxypropan-2-yl 16-methylheptadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C33H64O5/c1-4-5-6-7-8-13-17-20-23-26-32(35)37-29-31(28-34)38-33(36)27-24-21-18-15-12-10-9-11-14-16-19-22-25-30(2)3/h30-31,34H,4-29H2,1-3H3/t31-/m0/s1
InChI KeyKBJZQFLRBABLME-HKBQPEDESA-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
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell 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
logP9.45ALOGPS
logP10.96ChemAxon
logS-7.3ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity158.44 m³·mol⁻¹ChemAxon
Polarizability70.38 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 (1 TMS) - 70eV, Positivesplash10-05bs-8932220000-c13534d4bfa4f206663cView 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(12:0/i-18:0/0:0),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000090000-81613ecc1cb6fb3a00c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abf-0099090000-f7f98047755d57e9e816View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-0099090000-4693b966f714d18a36a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000090000-aad3208fb30baf851225View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abf-0088090000-ddfd66216c99fe05505dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-0088090000-efdf7ff067c2f5e75ed0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001a-1390060000-712b2b7e72be25385222View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000t-4975010000-9eb29401f9636e7c975cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001j-1940000000-485e399d87aa363bf136View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kf-4295060000-dd14844dff4eef0779ecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06di-7792010000-0beef5a5b9333ed088dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0api-9310000000-c0507d219f9490a5042fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000090000-cf153cdcb2b7b638c410View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000090000-cf153cdcb2b7b638c410View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03fr-0099010000-2864e46bb5b10220ae47View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093093
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065055
KNApSAcK IDNot Available
Chemspider ID74858045
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802167
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available