| Common Name |
lysoPC(28:0)
| Description |
Not Available
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29206 (lysoPC(28:0))
| Synonyms |
| Value |
Source |
LysoPC a C28:0HMDB
| Chemical Formlia |
C36H74NO7P
| Average Molecliar Weight |
663.949
| Monoisotopic Molecliar Weight |
663.520290239
| IUPAC Name |
(2-{[(2R)-2-hydroxy-3-(octacosanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
| Traditional Name |
(2-{[(2R)-2-hydroxy-3-(octacosanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
| CAS Registry Number |
Not Available
| SMILES |
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
| InChI Identifier |
InChI=1S/C36H74NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-36(39)42-33-35(38)34-44-45(40,41)43-32-31-37(2,3)4/h35,38H,5-34H2,1-4H3/t35-/m1/s1
| InChI Key |
VPAMUPUPKCTFGJ-PGUFJCEWSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as 1-acyl-sn-glycero-3-phosphocholines. These are glycerophosphocholines in which the glycerol is esterified with a fatty acid at O-1 position, and linked at position 3 to a phosphocholine.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Lipids and lipid-like moleclies
| Sub Class |
Glycerophospholipids
| Direct Parent |
1-acyl-sn-glycero-3-phosphocholines
| Alternative Parents |
Phosphocholines
Fatty acid esters
Dialkyl phosphates
Tetraalkylammonium salts
Secondary alcohols
Carboxylic acid esters
Monocarboxylic acids and derivatives
Organopnictogen compounds
Organic salts
Organic oxides
Hydrocarbon derivatives
Carbonyl compounds
Amines
| Substituents |
1-acyl-sn-glycero-3-phosphocholine
Phosphocholine
Fatty acid ester
Dialkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Tetraalkylammonium salt
Quaternary ammonium salt
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Alcohol
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organic salt
Amine
Hydrocarbon derivative
Aliphatic acyclic compound
| Molecliar Framework |
Aliphatic acyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Not Available
| Biofunction |
Not Available
| Application |
Not Available
| Cellliar locations |
Membrane (predicted from logP)
| Physical Properties |
| State |
Solid
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility3.57e-05 mg/mLALOGPS
logP5.12ALOGPS
logP6.53ChemAxon
logS-7.3ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area105.12 Å2ChemAxon
Rotatable Bond Count36ChemAxon
Refractivity197.49 m3·mol-1ChemAxon
Polarizability83.68 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
Not Available
| Biological Properties |
| Cellliar Locations |
Membrane (predicted from logP)
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
Not Available
| KNApSAcK ID |
Not Available
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29206
| Metagene Link |
HMDB29206
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Cefamandole (sodium)
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 22652295
