HCID1014

N,N,N-trimethyl-2-(phosphonooxy)ethanaminium

trimethyl(2-phosphonooxyethyl)azanium

C5H15NO4P+184.15 g/molCAS 3616-04-4

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IDENTITY

结构与身份

标准SMILES: C[N+](C)(C)CCOP(=O)(O)O
InChIKey: YHHSONZFOIEMCP-UHFFFAOYSA-O
分子式: C5H15NO4P+
平均分子量: 184.15 g/mol
单同位素质量: 184.07386996

COMPUTED

结构计算性质

已同步

XLogP: -1.5
极性表面积: 66.8 Å²
氢键供体: 2
氢键受体: 4
可旋转键: 4
重原子: 11
形式电荷: 1
复杂度: 158

PROPERTIES

实验与物化性质

来源：PubChem

Physical Description

Solid

Collision Cross Section

138.54 Å² [M+H]+ [CCS Type: DT; Method: stepped-field]

136.7 Å² [M+H]+；148 Å² [M+Na]+；137.7 Å² [M+H]+

PHARMACOLOGY

药理信息

来源：PubChem

Tissue Locations

Brain；Epidermis；Fibroblasts；Intestine；Kidney；Liver；Placenta；Platelet

Cellular Locations

Cytoplasm

Metabolite Pathways

Fabry disease；Gaucher Disease；Globoid Cell Leukodystrophy；Krabbe disease；Lamivudine Metabolism Pathway；Metachromatic Leukodystrophy (MLD)；Phosphatidylcholine Biosynthesis；Phosphatidylcholine Biosynthesis PC(11D3/11D3)；Phosphatidylcholine Biosynthesis PC(11D3/11D5)；Phosphatidylcholine Biosynthesis PC(11D3/11M3)；Total 931 pathways, visit the HMDB page for details

ALIASES

名称与别名

共 32 条

Phosphocholine cationN,N,N-trimethyl-2-(phosphonooxy)ethanaminiumEthanaminium, N,N,N-trimethyl-2-(phosphonooxy)-Choline, dihydrogen phosphate (ester) (8CI)(2-(trimethylazaniumyl)ethoxy)phosphonic acid[2-(trimethylazaniumyl)ethoxy]phosphonic acidRefChem:822086Choline, dihydrogen phosphate (ester)phosphocholine3616-04-4O-Phosphocholinetrimethyl(2-phosphonooxyethyl)azaniumphosphoryl-cholineN,N,N-Trimethyl-2-(phosphonooxy)ethan-1-aminiumCHEBI:18132N-Trimethyl-2-aminoethylphosphonateEpitope ID:115009SCHEMBL8012C5H15NO4P+orb1983599

REACTIONS

参与反应

2 条

Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 10.1039/C8SC04228D

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uspto-grants-2014_04 · 10.6084/m9.figshare.5104873.v1 · US08703179B2

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