류코트리엔C4

Leukotriene C4

HCID 5280493

노트 반응

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기본 정보

CAS: 72025-60-6
표준 SMILES: CCCCC/C=C\C\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O
InChIKey: GWNVDXQDILPJIG-NXOLIXFESA-N
분자식: C30H47N3O9S
평균 분자량: 625.8 g/mol
단동위원소 질량: 625.30330126

이름 및 식별자

우선 이름: Leukotriene C4
IUPAC: (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
현지명: 류코트리엔C4
영어명: Leukotriene C4
분자식: C30H47N3O9S
분자량: 625.77

이름 및 동의어

leukotriene C4LTC472025-60-6Leukotriene CLTC (sub 4)5S,6R-Ltc(sub 4)CHEBI:169782CU6TT9V48DTXSID009039465S-hydroxy,6R-(S-glutathionyl),7E,9E,11Z,14Z-eicosatetraenoic acid(R-(R*,S*-(E,E,Z,Z)))-N-(S-(1-(4-Carboxy-1-hydroxybutyl)-2,4,6,9-pentadecatetraenyl)-N-L-gamma-glutamyl-L-cysteinyl)glycineGlycine, N-(S-(1-(4-carboxy-1-hydroxybutyl)-2,4,6,9-pentadecatetraenyl)-N-L-gamma-glutamyl-L-cysteinyl)-, (R-(R*,S*-(E,E,Z,Z)))-

이름 더 보기

류코트리엔C4leukotrienec5s,6r-ltc(sub4)leukotrienec(sub4)leukotrienec(sub1)LTC4 (Leukotriene C4)Leukotriene C4 (LTC4)Glutathione Impurity 21GWNVDXQDILPJIG-SWOVEEFNSA-N

Leukotriene C 1Leukotriene C 4Leukotriene C-1Leukotriene C-4(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-[[(4S)-4-amino-5-hydroxy-5-oxopentanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acidL-gamma-glutamyl-S-[(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl]-L-cysteinylglycine(5S,6R,7E,9E,11Z,14Z)-6-((2R)-2-(((4S)-4-amino-5-hydroxy-5-oxopentanoyl)amino)-3-(carboxymethylamino)-3-oxopropyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acidL-gamma-glutamyl-S-((1R,2E,4E,6Z,9Z)-1-((1S)-4-carboxy-1-hydroxybutyl)pentadeca-2,4,6,9-tetraen-1-yl)-L-cysteinylglycine

데이터베이스 식별자

CAS: 72025-60-6
PubChem CID: 5280493
DTXSID: DTXSID00903946
ChEMBL: CHEMBL451509
ChEBI: CHEBI:16978
UNII: 2CU6TT9V48
EC Number: 686-872-9
Nikkaji: J263.860F

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 242 Å²
수소 결합 공여자 수: 7
수소 결합 수용자 수: 11
회전 가능 결합 수: 25
무거운 원자 수: 43
형식 전하: 0
복잡도: 982

실험 및 물리화학적 성질

Physical DescriptionSolid

Collision Cross Section · 3건

243.2 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Calculation: Single Field; Dataset: Oxylipins]

260.57 Å² [M+Na]+ [CCS Type: DT; Method: stepped-field]；257.4 Å² [M+H]+ [CCS Type: DT; Method: stepped-field]

255.6 Å² [M+H]+；245.2 Å² [M-H]-；258.9 Å² [M+Na]+

물리화학적 성질

끓는 점: 974.3 · 974.3±65.0 °C(Predicted)
밀도: 1.225 · 1.225±0.06 g/cm3(Predicted)
인화점: 11 °C · 11 °C
저장 조건: 20 °C · −20°C
용해도: 50 mg/mL · 50mg/mL in DMSO, or in DMF
물리적 상태: 액체
산도 계수 (pKa): 2.21 · 2.21±0.10(Predicted)
색상: Colorless to light yellow
InChIKey: GWNVDXQDILPJIG-NXOLIXFESA-N
SMILES: OC(CCC[C@H](O)[C@H](SC[C@@H](C(NCC(O)=O)=O)NC(CC[C@H](N)C(O)=O)=O)/C=C/C=C/C=C\C/C=C\CCCCC)=O

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H350 (100%): May cause cancer [Danger Carcinogenicity]

P203, P280, P318, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesCarc. 1B (100%)

안전 데이터

wgk: 1
rtecs: MB9143500
ridadr: UN 1230 3/PG 2
risk_code: 11-23/24/25-39/23/24/25
hazard_code: F,T
safety_code: 36/37-45-16-7
Hazard Classifications: Eye Irrit. 2Flam. Liq. 2
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

약리 정보

Tissue LocationsEpidermis；Eye Lens；Intestine；Leukocyte；Platelet；Smooth Muscle

Cellular LocationsEndoplasmic reticulum；Extracellular

Metabolite Pathways · 1건

Acetaminophen Action Pathway；Acetylsalicylic Acid Action Pathway；Antipyrine Action Pathway；Antrafenine Action Pathway；Arachidonic Acid Metabolism；Bromfenac Action Pathway；Carprofen Action Pathway；Celecoxib Action Pathway；Diclofenac Action Pathway；Diflunisal Action Pathway；Total 42 pathways, visit the HMDB page for details

응용 분야 · 2건

개요Leukotriene C4 (LTC4) is the parent cysteinyl leukotriene produced by the LTC4 synthase catalyzed conjugation of glutathione to LTA4. LTC4 is produced by neutrophils, macrophages, mast cells, and by transcellular metabolism in platelets. It is one of the constituents of slow-reacting substance of anaphylaxis (SRS-A) and exhibits potent smooth muscle contracting activity. LTC4-induced bronchoconstriction and enhanced vascular permeability contribute to the pathogenesis of asthma and acute allergic hypersensitivity. The concentration of LTC4 required to produce marked contractions of lung parenchymal strips and isolated tracheal rings is about 1 nM.

용도LTC4 (Leukotriene C4) is a potent agonist for contraction of smooth muscle, wtih many important immunomodulatory functions.

공급사20 곳

陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海金试生化科技有限公司18601717983 18601717983 · [email protected]

上海优宁维生物科技股份有限公司15921930842 15921930842 · [email protected]

浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]

추가 설명

정의ChEBI: A leukotriene that contains cysteine in their structure.

화합물 노트

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