기본 정보
- CAS
206059-98-5- 표준 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\CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN- InChIKey
FIJFPUAJUDAZEY-MNDXXDKYSA-N- 분자식
- C45H78NO7P
- 평균 분자량
- 776.1 g/mol
- 단동위원소 질량
- 775.55159082
개요
1-(1Z-octadecenyl)-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 alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. 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-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine zwitterion.
이름 및 식별자
- 우선 이름
- PE(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
- IUPAC
- [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
- 영어명
- C18(PLASM)-22:6 PE
- 분자식
- C45H78NO7P
- 분자량
- 776.09
이름 및 동의어
PE(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))PE(P-18:0/22:6)1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamineCHEBI:79099RefChem:1048580PE(P-40:6)206059-98-5PE(p40:6)orb2815822SCHEMBL2123276DTXSID001334828LMGP02030005
이름 더 보기
C18(PLASM)-22:6 PE1-1(Z)-Octadecenyl-2-Docosahexaenoyl-sn-glycero-3-PE4,7,10,13,16,19-Docosahexaenoic acid, (1R)-1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]-2-[(1Z)-1-octadecen-1-yloxy]ethyl ester, (4Z,7Z,10Z,13Z,16Z,19Z)-
PE(o18:1/22:6)PE(o18:2/22:5)T201867Q27148155PE P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)1-(1-enyl-stearoyl)-2-docosahexaenoyl-sn-glycero-3-phosphoethanolaminePE(P-18:0/22:6); PE(P-40:6); PE(P-18:0/22:6)(17Z,21R)-27-amino-24-hydroxy-24-oxido-19,23,25-trioxa-24lambda(5)-phosphaheptacos-17-en-21-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
데이터베이스 식별자
- CAS
206059-98-5
물성
구조 계산 물성
- XLogP
- 11
- 극성 표면적
- 117 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 40
- 무거운 원자 수
- 54
- 형식 전하
- 0
- 복잡도
- 1,100
실험 및 물리화학적 성질
Lipids
Lipids -> Unambiguous Lipids
Lipids -> Glycerophospholipids [GP] -> Glycerophosphoethanolamines [GP02] -> 1-(1Z-alkenyl),2-acylglycerophosphoethanolamines [GP0203]
Physical DescriptionSolid
Collision Cross Section
278.5 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Sample Type: Human bronchoalveolar lavage fluid (BALF); Dataset: Unambiguous Lipids]
272.57 Ų [M-H]- [CCS Type: TIMS; Method: single field calibrated]
285 Ų [M+H]+ [CCS Type: TIMS; Method: calibrated with 4 ions from ESI LC/MS tuning mix (Agilent)]
274.4 Ų [M-H]- [CCS Type: TW; Method: calibrated with phosphatidylcholines (ESI+) and phosphatidylethanolamines (ESI-)]
물리화학적 성질
- 끓는 점
- 783.8 · 783.8±70.0 °C(Predicted)
- 밀도
- 1.001 · 1.001±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · -20°C
- 용해도
- 1 mg/ml · Chloroform: 1 mg/ml
- 산도 계수 (pKa)
- 1.18 · 1.18±0.50(Predicted)
- 물리적 상태
- liquid
- InChIKey
- FIJFPUAJUDAZEY-MNDXXDKYSA-N
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- WGK 3
- Hazard Classifications
- Acute Tox. 3 InhalationAcute Tox. 4 OralCarc. 2Eye Irrit. 2Repr. 2Skin Irrit. 2STOT RE 1 OralSTOT SE 3
- 스토리지 클래스
- 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects
화학 및 산업
약리 정보
Tissue LocationsAll Tissues
Cellular LocationsExtracellular
응용 분야
용도C18(Plasm)-22:6 PE has been used as a standard in liquid chromatographymass spectrometry (LC-MS) method. It has also been used as a component of plasmalogen in cholesterol efflux capacity studies.
공급사5 곳
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
Creative Enzymes1-516-855-7709 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
上海甄准生物科技有限公司18019219489 18901678489 · [email protected]
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