基本情報
- CAS
206059-97-4- 標準SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCC)COP(=O)(O)OCCN- InChIKey
WVGALBKSWOUIEZ-XNHMFJFDSA-N- 分子式
- C43H74NO7P
- 平均分子量
- 748 g/mol
- 単同位体質量
- 747.5202907
概要
1-(1Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z)-hexadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It has a role as a mouse metabolite. It is functionally related to an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a tautomer of a 1-(1Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine zwitterion.
名称と識別子
- 優先名称
- PE(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
- IUPAC
- [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
名称と別名
GPEtn(16:0p/22:6(4Z,7Z,10Z,13Z,16Z,19Z))PE(P-16:0/22:6)PE(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))1-O-(1Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamineRefChem:1048575[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoatePE(p38:6)1-(1Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamineLMGP02030001SCHEMBL29361055CHEBI:90479PE(o16:1/22:6)
名称をさらに表示
PE(o18:3/20:4)Q27162566PE P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)PE(dm16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))1-(1-enyl-palmitoyl)-2-docosahexaenoyl-sn-glycero-3-phosphoethanolamine(15Z,19R)-25-amino-22-hydroxy-22-oxo-17,21,23-trioxa-22lambda(5)-phosphapentacos-15-en-19-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate(2-aminoethoxy)[2-[docosa-4.7.10.13.16.19-hexaenoyloxy]-3-[hexadec-1-en-1-yloxy]propoxy]phosphinic acidGPEtn(16:0p/22:6(4Z,7Z,10Z,13Z,16Z,19Z)); PE(P-16:0/22:6); PE(P-38:6); PE(P-16:0/22:6)
データベース識別子
- CAS
物性
構造計算による物性
- XLogP
- 9.9
- 極性表面積
- 117 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 8
- 回転可能結合数
- 38
- 重原子数
- 52
- 形式電荷
- 0
- 複雑度
- 1,060
実験および物理化学的性質
Lipids
Lipids -> Unambiguous Lipids
Lipids -> Glycerophospholipids [GP] -> Glycerophosphoethanolamines [GP02] -> 1-(1Z-alkenyl),2-acylglycerophosphoethanolamines [GP0203]
Physical DescriptionSolid
Collision Cross Section
272.4 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Sample Type: Human bronchoalveolar lavage fluid (BALF); Dataset: Unambiguous Lipids]
278 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
276.9 Ų [M+H]+ [CCS Type: TW; Method: calibrated with phosphatidylcholines (ESI+) and phosphatidylethanolamines (ESI-)]
265.52 Ų [M-H]- [CCS Type: TIMS; Method: single field calibrated]
278.6 Ų [M-H]- [CCS Type: TIMS; Method: calibrated with 4 ions from ESI LC/MS tuning mix (Agilent)]
化学と産業
薬理情報
Tissue LocationsAll Tissues
Cellular LocationsExtracellular
関連反応
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