(7R,12Z,15Z,18Z,21Z,24Z,27Z)-7-[(Hexadecyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-9-oxo-3,5,8-trioxa-4-phosphatriaconta-12,15,18,21,24,27-hexaen-1-aminium inner salt 4-oxide
Completing data — refresh the page later to see the latest
Basic information
- CAS
132213-85-5- Standard SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C- InChIKey
QQQQNYAHSSIZBU-HIQXTUQZSA-N- Molecular formula
- C46H82NO7P
- Average molar mass
- 792.136 g/mol
- Monoisotopic mass
- 791.58289059
Names & identifiers
- Preferred name
- (7R,12Z,15Z,18Z,21Z,24Z,27Z)-7-[(Hexadecyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-9-oxo-3,5,8-trioxa-4-phosphatriaconta-12,15,18,21,24,27-hexaen-1-aminium inner salt 4-oxide
- IUPAC
- (2R)-2-{[(4Z,7Z,10Z,13Z,16Z,19Z)-Docosa-4,7,10,13,16,19-hexaenoyl]oxy}-3-(hexadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
- English name
- 1-O-Hexadecyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine
- Molecular formula
- C46H82NO7P
- Molecular weight
- 792.12
Names & synonyms
C16-22:6 PCDOCOSAHEXAENOYL PAF C-161-O-hexadecyl-2-Docosahexaenoyl-sn-glycero-3-PCDocosahexaenoyl PAF C-16(solution in ethanol/0.1% BHT. )1-O-Hexadecyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine1-O-HEXADECYL-2-DOCOSAHEXAENOYL-SN-GLYCERO-3-PHOSPHOCHOLINEC16-22:6 PC1-O-HEXADECYL-2-O(4Z,7Z,10Z,13Z,16Z,19Z-DOCOSAHEXAENOYL)-SN-GLYCERYL-3-PHOSPHORYLCHOLINE3,5,8-Trioxa-4-phosphatriaconta-12,15,18,21,24,27-hexaen-1-aminium, 7-[(hexadecyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-9-oxo-, inner salt, 4-oxide, (7R,12Z,15Z,18Z,21Z,24Z,27Z)-
Database identifiers
- CAS
132213-85-5- PubChem CID
- 16759366
- DTXSID
DTXSID80849535- ChEMBL
CHEMBL1553181- ChEBI
CHEBI:86248- Nikkaji
- J2.013.302C
Properties
Physicochemical properties
- storage temp.
- -20 °C · -20°C
- solubility
- 14.3 mg/ml; · acidic PBS: 14.3 mg/ml; DMSO: >2.5 mg/ml; Ethanol: >1.7 mg/ml; PBS pH 7.2: <50 ug/ml
- pka
- 1.172 · 1.172±0.50(predicted)
- form
- Pale yellow solid dissolved in liquid.
- Sensitive
- Hygroscopic
- InChIKey
- QQQQNYAHSSIZBU-HIQXTUQZSA-N
- SMILES
- [O-]P(OCC[N+](C)(C)C)(OC[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COCCCCCCCCCCCCCCCC)=O
- UNSPSC Code
- 12352211 · 12352211
- NACRES
- 25 · NA.25
- Symbol(GHS)
- 6 · GHS06,GHS08
- Signal word
- Danger
- Hazard statements
- 302 · H302-H315-H319-H331-H336-H351-H361d-H372
- Precautionary statements
- 201 · P201-P260-P264-P280-P304+P340+P311-P403+P233
- target organs
- Central nervous system
- WGK Germany
- 3 · WGK 3
- HazardClass
- 3 · 3
- Hazard Classifications
- 3 InhalationAcute · Acute Tox. 3 InhalationAcute Tox. 4 OralCarc. 2Eye Irrit. 2Repr. 2Skin Irrit. 2STOT RE 1STOT SE 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS08
- hazard_class
- 3
- target organs
- Central nervous system
- Hazard statements
- H302-H315-H319-H331-H336-H351-H361d-H372
- Hazard Classifications
- Acute Tox. 3 InhalationAcute Tox. 4 OralCarc. 2Eye Irrit. 2Repr. 2Skin Irrit. 2STOT RE 1STOT SE 3
- Precautionary statements
- P201-P260-P264-P280-P304+P340+P311-P403+P233
Chemistry & industry
Applications
UsesC16-22:6 PC has been used as a lipid reference standard in matrix assisted laser desorption/ionization- time-of-light (MALDI-TOF) mass spectrometry.
Additional notes
DefinitionChEBI: 1-hexadecyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-38:6 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a phosphatidylcholine O-38:6 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It is functionally related to an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
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