[2-Acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropyl] acetate
PubChem CID: 21668201
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| Compound Synonyms | 90989-93-8, Cephalin, [2-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropyl] acetate, 2-azaniumylethyl 2,3-diacetyloxypropyl phosphate, (2-aminoethoxy)[2,3-bis(acetyloxy)propoxy]phosphinic acid, L-ALPHA-CEPHALIN, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, alpha-Cephalin, SCHEMBL4572659, DTXSID50920022, CFWRDBDJAOHXSH-UHFFFAOYSA-N, PE 4:0, G76556, 2-(Acetyloxy)-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}propyl acetate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Deep Smiles | NCCOP=O)OCCOC=O)C)))COC=O)C)))))))O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Glycerophospholipids |
| Description | Alpha-cephalin, also known as α-cephalin, is a member of the class of compounds known as phosphatidylethanolamines. Phosphatidylethanolamines are glycerophosphoetahnolamines in which two fatty acids are bonded to the glycerol moiety through ester linkages. Alpha-cephalin is soluble (in water) and a moderately acidic compound (based on its pKa). Alpha-cephalin can be found in flaxseed and peanut, which makes alpha-cephalin a potential biomarker for the consumption of these food products. |
| Classyfire Subclass | Glycerophosphoethanolamines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 347.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropyl] acetate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -4.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H18NO8P |
| Inchi Key | CFWRDBDJAOHXSH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | alpha cephalin, alpha-cephalin |
| Esol Class | Highly soluble |
| Functional Groups | CN, COC(C)=O, COP(=O)(O)OC |
| Compound Name | [2-Acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropyl] acetate |
| Exact Mass | 299.077 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 299.077 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 299.21 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H18NO8P/c1-7(11)15-5-9(18-8(2)12)6-17-19(13,14)16-4-3-10/h9H,3-6,10H2,1-2H3,(H,13,14) |
| Smiles | CC(=O)OCC(COP(=O)(O)OCCN)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Abelmoschus Moschatus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Arachis Hypogaea (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:fooddb_chem_all