Showing metabocard for PS(MonoMe(9,5)/MonoMe(11,5)) (BMDB0066195)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 17:44:59 UTC
Update Date2020-04-22 16:10:19 UTC
BMDB IDBMDB0066195
Secondary Accession Numbers
  • BMDB66195
Metabolite Identification
Common NamePS(MonoMe(9,5)/MonoMe(11,5))
Description3-Hydroxyhexanoyl carnitine belongs to the class of organic compounds known as acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond. 3-Hydroxyhexanoyl carnitine is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2R)-3-Carboxy-2-[(3-hydroxy-1-oxohexyl)oxy]-N,N,N-trimethyl-1-propanaminium inner saltHMDB
3-Hydroxyhexanoyl-L-carnitineHMDB
3-HydroxyhexanoylcarnitineHMDB
Phosphatidylserine(9m5/11m5)HMDB
Phosphatidylserine(monome(9,5)/monome(11,5))HMDB
PS(9M5/11M5)HMDB
Chemical FormulaC46H78NO12P
Average Molecular Weight868.099
Monoisotopic Molecular Weight867.526163954
IUPAC Name2-amino-3-{[hydroxy(3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy)phosphoryl]oxy}propanoic acid
Traditional Name2-amino-3-{[hydroxy(3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy)phosphoryl]oxy}propanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCC1=CC(C)=C(CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC2=C(C)C=C(CCCCC)O2)COP(O)(=O)OCC(N)C(O)=O)O1
InChI Identifier
InChI=1S/C46H78NO12P/c1-5-7-19-25-38-31-36(3)42(57-38)27-21-15-11-9-10-12-18-24-30-45(49)59-40(34-55-60(52,53)56-35-41(47)46(50)51)33-54-44(48)29-23-17-14-13-16-22-28-43-37(4)32-39(58-43)26-20-8-6-2/h31-32,40-41H,5-30,33-35,47H2,1-4H3,(H,50,51)(H,52,53)
InChI KeyLOQBLYDGCBIZDR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentAcyl carnitines
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Intracellular 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
logP3.99ALOGPS
logP10.26ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)1.47ChemAxon
pKa (Strongest Basic)9.38ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area197.96 ŲChemAxon
Rotatable Bond Count40ChemAxon
Refractivity233.14 m³·mol⁻¹ChemAxon
Polarizability102.99 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000001090-f766a7d693137083155eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lr-0003069160-e57d9fdf8007d6340ee3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0003069110-9e598b18ab80b010781fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f6x-0000000090-1ac149ea4c04567fc78bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-11786e044d162d7da3f4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0090001330-89f00e6417697080bc3eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000000090-4a1bfc871b00864e31c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0000000190-95a2c0e814081a0186fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05y3-0007900530-9d69b942f6e3d9c706bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00fi-0000009990-d9d11f923a565c0c6d0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00fo-0900009990-1f91253fa7738ee2821aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00fo-0900009990-1f91253fa7738ee2821aView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Intracellular membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0061633
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID68906023
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801513
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available