CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Collision Cross Section | 290.97 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Sample Type: Human plasma; Dataset: Ambiguous Lipids] 295.41 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Sample Type: Human plasma; Dataset: Ambiguous Lipids] 298.14 Ų [M+CH3COO]- [CCS Type: DT; Buffer gas: N2; Sample Type: Human bronchoalveolar lavage fluid (BALF); Dataset: Ambiguous Lipids] |
| Chemical Classes | Lipids -> Ambiguous Lipids |
SAFETY INFORMATION
| Signal word | Danger |
|---|---|
| Pictogram(s) |
 Skull and Crossbones Acute Toxicity GHS06  Health Hazard GHS08 |
| GHS Hazard Statements |
H302:Acute toxicity,oral H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H331:Acute toxicity,inhalation H336:Specific target organ toxicity,single exposure; Narcotic effects H351:Carcinogenicity H372:Specific target organ toxicity, repeated exposure |
| Precautionary Statement Codes |
P202:Do not handle until all safety precautions have been read and understood. P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. P302+P352:IF ON SKIN: wash with plenty of soap and water. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. P308+P313:IF exposed or concerned: Get medical advice/attention. |
COMPUTED DESCRIPTORS
| Molecular Weight | 786.1 g/mol |
|---|---|
| XLogP3 | 14 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 42 |
| Exact Mass | 785.59345564 g/mol |
| Monoisotopic Mass | 785.59345564 g/mol |
| Topological Polar Surface Area | 111 Ų |
| Heavy Atom Count | 54 |
| Formal Charge | 0 |
| Complexity | 972 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
1-octadecanoyl-2-[(9Z,12Z)-octadecadienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:2 in which the acyl groups positions 1 and 2 are specified as octadecanoyl and (9Z,12Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It is functionally related to a linoleic acid and an octadecanoic acid.