기본 정보
- CAS
99265-04-0- 표준 SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC- InChIKey
YALZVLCVXOASDL-FZGNBNATSA-N- 분자식
- C46H80NO8P
- 평균 분자량
- 806.1 g/mol
- 단동위원소 질량
- 805.56215551
개요
1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-2-hexadecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:6 in which the acyl groups specified at positions 1 and 2 are (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl and hexadecanoyl respectively. It is functionally related to a hexadecanoic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
이름 및 식별자
- 우선 이름
- PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:0)
- IUPAC
- [(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
이름 및 동의어
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:0)1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-hexadecanoyl-sn-glycero-3-phosphocholineRefChem:1094378UNII-C30FQ1G6BIC30FQ1G6BI99265-04-01-Palmitoyl-2-docosahexanoyl-sn-glycero-3-phosphocholine1-Hexadecanoyl-2-docosahexanoyl-sn-glycero-3-phosphocholineGPCho(22:6n3/16:0)GPCho(22:6w3/16:0)Phosphatidylcholine(22:6n3/16:0)Phosphatidylcholine(22:6w3/16:0)
이름 더 보기
3,5,9-Trioxa-4-phosphahentriaconta-13,16,19,22,25,28-hexaen-1-aminium, 4-hydroxy-N,N,N-trimethyl-10-oxo-7-((1-oxohexadecyl)oxy)-, inner salt, 4-oxide, (7R,13Z,16Z,19Z,22Z,25Z,28Z)-PC(22:6n3/16:0)PC(22:6w3/16:0)1-docosahexaenoyl-2-palmitoyl-sn-glycero-3-phosphocholinePC(22:6/16:0)PC(22:6/16:0); PC(38:6); PC(16:0_22:6)SCHEMBL29651666CHEBI:86182
데이터베이스 식별자
- CAS
99265-04-0- PubChem CID
- 24779131
- ChEBI
CHEBI:86182- UNII
- C30FQ1G6BI
- Nikkaji
- J2.100.661K
물성
구조 계산 물성
- XLogP
- 12.5
- 극성 표면적
- 111 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 40
- 무거운 원자 수
- 56
- 형식 전하
- 0
- 복잡도
- 1,180
실험 및 물리화학적 성질
Lipids
Lipids -> Ambiguous Lipids
Lipids -> Glycerophospholipids [GP] -> Glycerophosphocholines [GP01] -> Diacylglycerophosphocholines [GP0101]
Physical DescriptionSolid
Collision Cross Section299.8 Ų [M+CH3COO]- [CCS Type: DT; Buffer gas: N2; Sample Type: Human bronchoalveolar lavage fluid (BALF); Dataset: Ambiguous Lipids]
화학 및 산업
약리 정보
Tissue LocationsAll Tissues
Cellular LocationsExtracellular
Metabolite PathwaysPhosphatidylcholine Biosynthesis PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:0)
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