CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Collision Cross Section | 238.79 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Sample Type: Human plasma; Dataset: Unambiguous Lipids] 239.4 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Sample Type: Human plasma; Dataset: Unambiguous Lipids] 248.01 Ų [M+CH3COO]- [CCS Type: DT; Buffer gas: N2; Sample Type: Human bronchoalveolar lavage fluid (BALF); Dataset: Unambiguous Lipids] |
| Chemical Classes | Lipids -> Unambiguous Lipids |
COMPUTED DESCRIPTORS
| Molecular Weight | 523.7 g/mol |
|---|---|
| XLogP3 | 6.6 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 26 |
| Exact Mass | 523.36379006 g/mol |
| Monoisotopic Mass | 523.36379006 g/mol |
| Topological Polar Surface Area | 105 Ų |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Complexity | 546 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
2-stearoyl-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 18:0 in which the acyl group is specified as stearoyl (octadecanoyl) and is located at position 2. It has a role as a human metabolite. It is functionally related to an octadecanoic acid.