1,2-Dipalmitoyl-sn-glycero-3-phosphoethanolamine

HCID 445468CAS 923-61-5

基本情報

標準SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC
InChIKey: SLKDGVPOSSLUAI-PGUFJCEWSA-N
分子式: C37H74NO8P
平均分子量: 692 g/mol
単同位体質量: 691.51520496

概要

1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are both specified as hexadecanoyl (palmitoyl). It has a role as a mouse metabolite. It is functionally related to a hexadecanoic acid. It is a tautomer of a 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion.

名称と識別子

優先名称: 1,2-Dipalmitoyl-sn-glycero-3-phosphoethanolamine
IUPAC: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

名称と別名

923-61-51,2-Dipalmitoyl-sn-glycero-3-phosphoethanolamine1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine4FWH120Z1ZCHEBI:731271,2-Dihexadecanoyl-sn-glycerol-3-phosphorylethanolamine2-aminoethyl (2R)-2,3-bis(palmitoyloxy)propyl hydrogen phosphate2-aminoethyl (2R)-2,3-bis(hexadecanoyloxy)propyl hydrogen phosphateRefChem:411644213-097-1C37H74NO8PPE(16:0/16:0)

名称をさらに表示

Dipalmitoyl phosphatidylethanolamineMFCD00036776EINECS 213-097-11,2-Dipalmitoyl-sn-glycero-3-phosphorylethanolamineGPEtn(32:0)Phophatidylethanolamine(32:0)DI-PALMITOYL-3-SN-PHOSPHATIDYLETHANOLAMINEGPEtn(16:0/16:0)

データベース識別子

CAS: 923-61-5
PubChem CID: 445468
DTXSID: DTXSID90919258
ChEBI: CHEBI:73127
UNII: 4FWH120Z1Z
EC Number: 213-097-1
Nikkaji: J76.013G

物性

構造計算による物性

XLogP: 10.3
極性表面積: 134 Å²
水素結合供与体数: 2
水素結合受容体数: 9
回転可能結合数: 39
重原子数: 47
形式電荷: 0
複雑度: 754

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

Lipids · 2 件

Lipids -> Unambiguous Lipids

Lipids -> Glycerophospholipids [GP] -> Glycerophosphoethanolamines [GP02] -> Diacylglycerophosphoethanolamines [GP0201]

Physical DescriptionSolid

Collision Cross Section · 2 件

260.5 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Sample Type: Human bronchoalveolar lavage fluid (BALF); Dataset: Unambiguous Lipids]

262.5 Å² [M-H]-

安全と法規制

危険有害性情報

Regulatory Information · 1 件

Hexadecanoic acid, (1R)-1-(2-aminoethoxy)hydroxyphosphinyloxymethyl-1,2-ethanediyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

化学と産業

薬理情報

MeSH Pharmacological Classification · 1 件

Drugs or agents which antagonize or impair any mechanism leading to blood platelet aggregation, whether during the phases of activation and shape change or following the dense-granule release reaction and stimulation of the prostaglandin-thromboxane system.

Tissue LocationsAll Tissues

Cellular LocationsExtracellular

Metabolite PathwaysPhosphatidylcholine Biosynthesis PC(16:0/16:0)