Showing Compound Card for LPA(18:0/0:0) (CDB000985)

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Record Information
Version1.0
Created at2020-03-30 17:55:56 UTC
Updated at2020-11-18 16:35:37 UTC
CannabisDB IDCDB000985
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameLPA(18:0/0:0)
DescriptionThis compound is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2R)-2-Hydroxy-3-(phosphonooxy)propyl stearateChEBI
1-Octadecanoyl-phosphatidic acidChEBI
1-Octadecanoyl-sn-glycero-3-phosphateChEBI
LPA(18:0)ChEBI
Lysophosphatidic acid(18:0)ChEBI
Lysophosphatidic acid(18:0/0:0)ChEBI
PA(18:0/0:0)ChEBI
(2R)-2-Hydroxy-3-(phosphonooxy)propyl stearic acidGenerator
1-Octadecanoyl-phosphatidateGenerator
1-Octadecanoyl-sn-glycero-3-phosphoric acidGenerator
Lysophosphatidate(18:0)Generator
Lysophosphatidate(18:0/0:0)Generator
Chemical FormulaC21H43O7P
Average Molecular Weight438.54
Monoisotopic Molecular Weight438.2746
IUPAC Name[(2R)-2-hydroxy-3-(octadecanoyloxy)propoxy]phosphonic acid
Traditional Name(2R)-2-hydroxy-3-(octadecanoyloxy)propoxyphosphonic acid
CAS Registry Number65494-37-3
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCC)COP(O)(O)=O
InChI Identifier
InChI=1S/C21H43O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h20,22H,2-19H2,1H3,(H2,24,25,26)/t20-/m1/s1
InChI KeyLAYXSTYJRSVXIH-HXUWFJFHSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as 1-acylglycerol-3-phosphates. These are lysophosphatidic acids where the glycerol is esterified with a fatty acid at O-1 position.
KingdomChemical entities
Super ClassOrganic compounds
ClassLipids and lipid-like molecules
Sub ClassGlycerophospholipids
Direct Parent1-acylglycerol-3-phosphates
Alternative Parents
Substituents
  • 1-acylglycerol-3-phosphate
  • Fatty acid ester
  • Monoalkyl phosphate
  • Fatty acyl
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not Available
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
logP5.01ALOGPS
logP5.85ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)1.51ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area113.29 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity114.18 m³·mol⁻¹ChemAxon
Polarizability50.95 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSLPA(18:0/0:0), 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSLPA(18:0/0:0), 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSLPA(18:0/0:0), 2 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSLPA(18:0/0:0), 2 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSLPA(18:0/0:0), 3 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Orbitrap 11V, negativesplash10-000i-0000900000-372edff0946a58a8968f2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 13V, negativesplash10-000i-0000900000-585ec187ed6c089a36832020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 14V, negativesplash10-000i-0200900000-d39bcdc888c1372df9b82020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 16V, negativesplash10-0f79-0600900000-11156cf27bb8b0d0c9fc2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 18V, negativesplash10-0udr-0900500000-477c2e8a6199cdaecb012020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 22V, negativesplash10-0udi-1900100000-703a22e3e66d52010ea92020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 28V, negativesplash10-0udi-2900000000-1e3c49f24d4c9025877b2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 34V, negativesplash10-0udi-3900000000-38f32efb018fdd85cc962020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 42V, negativesplash10-0ufr-9800000000-1d31b864e6c359ff3eca2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 49V, negativesplash10-004i-9400000000-31a761b3122fb4c0959b2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 49V, negativesplash10-004i-9400000000-ef1123257aa8138b119b2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 60V, negativesplash10-004i-9100000000-3266cd9b97d6f8420a1a2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 61V, negativesplash10-004i-9100000000-0405a31768f03912deb62020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 30V, negativesplash10-0udi-0900000000-1b26038327d6c2f2e3f92020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 30V, negativesplash10-004j-9000000000-51810b79b8d0cc8e86ae2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 30V, negativesplash10-004i-9000000000-96306b347a6387471a012020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 27V, negativesplash10-000i-0000900000-e9b53833275455d8fa832020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 30V, negativesplash10-000i-0000900000-c35db40e0cd7fc1080592020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 34V, negativesplash10-000i-0100900000-ced88acab8387dbaaa762020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-1674900000-ff12c3f2a62842be298b2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-3962100000-413fc1895e0061027f4c2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-7890000000-2cea0a718481af44de9e2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00nr-4190400000-c2438536332f4042d9742015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9050000000-aae1b8a38c82abbe24e12015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-e69483863966fb9e0e132015-09-15View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB07854
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDCPD0-2113
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9547179
PDB IDNot Available
ChEBI ID74850
References
General ReferencesNot Available