3,5,8-Trioxa-4-phosphahexacosa-17,20-dien-1-aminium, 7-((hexadecyloxy)methyl)-4-hydroxy-N,N,N-trimethyl-9-oxo-, inner salt, 4-oxide, (7R,17Z,20Z)-
基本情報
- CAS
88542-95-4- 標準SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C- InChIKey
IQACMFWAGALEAQ-WESJWMGVSA-N- 分子式
- C42H82NO7P
- 平均分子量
- 744.1 g/mol
- 単同位体質量
- 743.58289095
概要
1-hexadecyl-2-[(9Z,12Z)-octadecadienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-34:2 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and [(9Z,12Z)-octadecadienoyl respectively. It is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine and a phosphatidylcholine O-34:2. It is functionally related to a linoleic acid.
名称と識別子
- 優先名称
- 3,5,8-Trioxa-4-phosphahexacosa-17,20-dien-1-aminium, 7-((hexadecyloxy)methyl)-4-hydroxy-N,N,N-trimethyl-9-oxo-, inner salt, 4-oxide, (7R,17Z,20Z)-
- IUPAC
- [(2R)-3-hexadecoxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
名称と別名
88542-95-4RefChem:10658653,5,8-Trioxa-4-phosphahexacosa-17,20-dien-1-aminium, 7-((hexadecyloxy)methyl)-4-hydroxy-N,N,N-trimethyl-9-oxo-, inner salt, 4-oxide, (7R,17Z,20Z)-[(2R)-3-hexadecoxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphatePE(P-16:0_18:2)+HPC(O-16:0/18:2)PC(o34:2)1-hexadecyl-2-[(9Z,12Z)-octadecadienoyl]-sn-glycero-3-phosphocholinePC ae C34:2Phosphatidylcholine (O-34:2)SCHEMBL15537292CHEBI:86231
名称をさらに表示
DTXSID901100622LMGP010200393,5,8-Trioxa-4-phosphahexacosa-17,20-dien-1-aminium, 7-((hexadecyloxy)methyl)-4-hydroxy-N,N,N-trimethyl-9-oxo-,inner salt, 4-oxide, (7R,17Z,20Z)-PC(16:0e/18:2(9Z,12Z))PC O-16:0/18:2(9Z,12Z)Q271590152-(9Z,12Z-Octadecadienoyl)-1-hexadecyl-sn-glycero-3-phosphocholine1-O-hexadecyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine
データベース識別子
- CAS
88542-95-4- PubChem CID
- 6443157
- DTXSID
DTXSID901100622- ChEBI
CHEBI:86231
物性
構造計算による物性
- XLogP
- 13.3
- 極性表面積
- 94.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 7
- 回転可能結合数
- 40
- 重原子数
- 51
- 形式電荷
- 0
- 複雑度
- 865
実験および物理化学的性質
Lipids
Lipids -> Unambiguous Lipids
Lipids -> Glycerophospholipids [GP] -> Glycerophosphocholines [GP01] -> 1-alkyl,2-acylglycerophosphocholines [GP0102]
Physical DescriptionSolid
Collision Cross Section
291.4 Ų [M+CH3COO]- [CCS Type: DT; Buffer gas: N2; Sample Type: Human bronchoalveolar lavage fluid (BALF); Dataset: Unambiguous Lipids]
287.7 Ų [M+H]+ [CCS Type: TIMS; Method: calibrated with 4 ions from ESI LC/MS tuning mix (Agilent)]
297.2 Ų [M+H]+ [CCS Type: DT; Method: stepped-field]
化学と産業
薬理情報
Cellular LocationsExtracellular
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