Showing metabocard for CPA(16:0/0:0) (BMDB0007003)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:28:33 UTC
Update Date2020-05-11 18:26:04 UTC
BMDB IDBMDB0007003
Secondary Accession Numbers
  • BMDB07003
Metabolite Identification
Common NameCPA(16:0/0:0)
DescriptionCPA(16:0/0:0) belongs to the class of organic compounds known as 1-acyl-sn-glycerol-2,3-cyclic-phosphates. These are monoacylglycerophosphates consisting of a sn-glycerol 2,3-cyclic phosphate that carries an acyl group at the 1-position. Based on a literature review very few articles have been published on CPA(16:0/0:0).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Hexadecanoyl-cyclophosphatidic acidHMDB
1-Palmitoyl-glycero-3-cyclophosphateHMDB
CPA(16:0)HMDB
Cyclic phosphatidic acid(16:0)HMDB
Cyclic phosphatidic acid(16:0/0:0)HMDB
(2-Hydroxy-2-oxo-1,3,2λ⁵-dioxaphospholan-4-yl)methyl hexadecanoic acidGenerator
Chemical FormulaC19H37O6P
Average Molecular Weight392.4672
Monoisotopic Molecular Weight392.232775428
IUPAC Name(2-hydroxy-2-oxo-1,3,2λ⁵-dioxaphospholan-4-yl)methyl hexadecanoate
Traditional Name(2-hydroxy-2-oxo-1,3,2λ⁵-dioxaphospholan-4-yl)methyl hexadecanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC(=O)OCC1COP(O)(=O)O1
InChI Identifier
InChI=1S/C19H37O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(20)23-16-18-17-24-26(21,22)25-18/h18H,2-17H2,1H3,(H,21,22)
InChI KeyWLYRJURLXSFXRK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1-acyl-sn-glycerol-2,3-cyclic-phosphates. These are monoacylglycerophosphates consisting of a sn-glycerol 2,3-cyclic phosphate that carries an acyl group at the 1-position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphates
Direct Parent1-acyl-sn-glycerol-2,3-cyclic-phosphates
Alternative Parents
Substituents
  • 1-acyl-sn-glycerol-2,3-cyclic-phosphate
  • Fatty acid ester
  • Organic phosphoric acid derivative
  • Fatty acyl
  • 1,3_dioxaphospholane
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organooxygen compound
  • Organic oxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Intracellular 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
logP5.12ALOGPS
logP5.86ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)1.84ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area82.06 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity101.2 m³·mol⁻¹ChemAxon
Polarizability45.41 ųChemAxon
Number of Rings1ChemAxon
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, Positivesplash10-00dr-2941000000-a7754b3d4d0b019ecd15View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000f-5859000000-3e458c8ea3e85d9bbe45View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000l-7961000000-376022ff01155f430544View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000m-6920000000-77c63fe8998476b2c35bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4u-0195000000-72b269827d76881aa8f8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-2391000000-870f830b62d92cff6547View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9020000000-63a5c62523e8cc061b89View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000x-0619000000-1210e56060ec93566a5dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-4590000000-d96abd5e1fa5ad56efb0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-9520000000-d31380c77196dfd340b5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-3709000000-85e4fffd82d840924cb5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-5901000000-3ff44f491b8a9d6e8a74View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9300000000-00f6f81aa8aba1e3fef5View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Intracellular 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 IDHMDB0007003
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB024197
KNApSAcK IDNot Available
Chemspider ID7977702
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9801940
PDB IDNot Available
ChEBI ID170100
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available