기본 정보
- CAS
21593-77-1- 표준 SMILES
C=CCSC[C@H](N)C(=O)O- InChIKey
ZFAHNWWNDFHPOH-YFKPBYRVSA-N- 분자식
- C6H11NO2S
- 평균 분자량
- 161.22 g/mol
- 단동위원소 질량
- 161.05104977
개요
S-allylcysteine is an S-hydrocarbyl-L-cysteine that is L-cysteine in which the hydrogen attached to the sulphur is replaced by a prop-2-enyl group. It commonly occurs in garlic and has been found to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a tautomer of a S-allylcysteine zwitterion.
이름 및 식별자
- 우선 이름
- (+)-S-Allylcysteine
- IUPAC
- (2R)-2-amino-3-prop-2-enylsulfanylpropanoic acid
- 현지명
- S-알릴시스테인
- 영어명
- S-Allyl-L-cysteine
- 분자식
- C6H11NO2S
- 분자량
- 161.22
이름 및 동의어
S-allyl-L-cysteine21593-77-1S-AllylcysteineS-Allyl cysteineL-Cysteine, S-2-propenyl-(+)-S-ALLYLCYSTEINECHEBI:7407781R3X99M15(2R)-2-amino-3-prop-2-enylsulfanylpropanoic acidFEMA NO. 4322DTXSID20894862NSC-96449
이름 더 보기
S-알릴시스테인SACADCY10NSC 96449DEOXYALLIINAllylcysteineS-AllylcysteinAH-related protein
(2R)-2-AMINO-3-(PROP-2-EN-1-YLSULFANYL) PROPANOIC ACIDNSC96449RefChem:48874DTXCID901324424(2R)-2-azaniumyl-3-prop-2-enylsulfanylpropanoate2-amino-3-(prop-2-en-1-ylsulfanyl)propanoic acid(R)-3-(Allylthio)-2-aminopropanoic acidL-DEOXYALLIIN
데이터베이스 식별자
- CAS
21593-77-1- PubChem CID
- 9793905
- DTXSID
DTXSID20894862- ChEMBL
CHEMBL2048654- ChEBI
CHEBI:74077
물성
구조 계산 물성
- XLogP
- -2.1
- 극성 표면적
- 88.6 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 127
실험 및 물리화학적 성질
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
Sparingly soluble in water
Slightly soluble (in ethanol)
Physical DescriptionWhite powder; Cooked roasted brown aroma
Collision Cross Section132.03 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
물리화학적 성질
- 녹는점
- 235 · 235-236℃
- 끓는 점
- 300 ℃ · 300℃
- 밀도
- 1.191 · 1.191
- FEMA
- 4322 · 4322 | S-ALLYL-L-CYSTEINE
- 인화점
- 135 ℃ · 135℃
- 저장 조건
- -20 °C · -20°C
- 용해도
- 2 O: · H2O: >10mg/mL
- 산도 계수 (pKa)
- 2.07 · 2.07±0.10(Predicted)
- 물리적 상태
- 가루
- 색상
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 70.1% (89 of 127) of all reports.
Warning
H317 (29.9%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 127 reports by companies from 2 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Hazard Classes and CategoriesSkin Sens. 1 (29.9%)
안전 데이터
- wgk
- 3
- rtecs
- HA2466200
- HS 번호
- 2930.90.9250
- risk_code
- 43
- hazard_code
- Xi
- safety_code
- 36/37
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
MeSH Pharmacological ClassificationSubstances that inhibit or prevent the proliferation of NEOPLASMS.
용도 및 제조
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
응용 분야
개요L-Deoxyalliin is a water soluble organosulfur compound derived from garlic and is the most abundant constituent of aged garlic extracts. It has neuroprotective and antioxidative activities, reducing edema formation in the ischemic brain by inhibiting free radical-mediated lipid peroxidation and preventing neuronal cell death in cerebral ischemic insult by specifically scavenging peroxynitrite at concentrations up to 100 μM. L-Deoxyalliin also demonstrates various anti-amyloidogenic properties in experimental models of Alzheimer’s disease.
출처Reported found in garlic
용도antineoplastic
일반 설명S-Allyl-L-cysteine has anti-inflammatory properties. It inhibits prooxidant enzymes and chelates metals. S-Allyl-L-cysteine exhibits hypoglycemic and cholesterol-lowering effects. It prevents apoptosis, lowers the activity of inducible nitric oxide synthase and blocks nuclear factor kappa B activity.
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