N-(11Z-eicosenoyl)-sphing-4-enine-1-phosphocholine
基本情報
- CAS
222403-67-0- 標準SMILES
CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCCCC- InChIKey
MDRFMTLYKHBJTF-NQYLGBTJSA-N- 分子式
- C43H85N2O6P
- 平均分子量
- 757.1 g/mol
- 単同位体質量
- 756.61452543
概要
N-(11Z-icosenoyl)-sphingosine-1-phosphocholine is a sphingomyelin d18:1 in which the ceramide N-acyl group is specified as (11Z)-icosenoyl. It has a role as a mouse metabolite. It is a sphingomyelin d18:1 and a sphingomyelin 38:2. It is functionally related to an (11Z)-icos-11-enoic acid.
名称と識別子
- 優先名称
- N-(11Z-eicosenoyl)-sphing-4-enine-1-phosphocholine
- IUPAC
- [(E,2S,3R)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
- 英語名
- 3,5-Dioxa-8-aza-4-phosphaoctacos-19-en-1-aminium, 4-hydroxy-7-[(1R,2E)-1-hydroxy-2-hexadecen-1-yl]-N,N,N-trimethyl-9-oxo-, inner salt, 4-oxide, (7S,19Z)-
- 分子式
- C43H85N2O6P
- 分子量
- 757.13
名称と別名
SM(d18:1/20:1)N-(11Z-eicosenoyl)-sphing-4-enine-1-phosphocholine222403-67-0SM(d18:1/20:1(11Z))N-(11Z-icosenoyl)-sphingosine-1-phosphocholineSM d38:2orb3024347SCHEMBL29907276CHEBI:90494LMSP03010059TN10574SM d18:1/20:1
名称をさらに表示
C20 Sphingomyelin (d18:1/20:1)3,5-Dioxa-8-aza-4-phosphaoctacos-19-en-1-aminium, 4-hydroxy-7-[(1R,2E)-1-hydroxy-2-hexadecen-1-yl]-N,N,N-trimethyl-9-oxo-, inner salt, 4-oxide, (7S,19Z)-
N-(11Z-eicosenoyl)-sphingosine-1-phosphocholineN-(11Z-icosenoyl)-sphing-4-enine-1-phosphocholineQ27162579(2S,3R,4E)-3-hydroxy-2-{[(11Z)-icos-11-enoyl]amino}octadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate(2S,3R,E)-3-Hydroxy-2-((Z)-icos-11-enamido)octadec-4-en-1-yl (2-(trimethylammonio)ethyl) phosphate
データベース識別子
- CAS
222403-67-0
物性
構造計算による物性
- XLogP
- 13.5
- 極性表面積
- 108 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 6
- 回転可能結合数
- 39
- 重原子数
- 52
- 形式電荷
- 0
- 複雑度
- 898
実験および物理化学的性質
Lipids
Lipids -> Sphingolipids
Lipids -> Sphingolipids [SP] -> Phosphosphingolipids [SP03] -> Ceramide phosphocholines (sphingomyelins) [SP0301]
Collision Cross Section293.7 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Sample Type: Human plasma; Dataset: Sphingolipids]
化学と産業
薬理情報
Tissue LocationsPlacenta
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