기본 정보
- CAS
498-59-9- 표준 SMILES
N[C@@H](CSCSC[C@H](N)C(=O)O)C(=O)O- InChIKey
JMQMNWIBUCGUDO-WHFBIAKZSA-N- 분자식
- C7H14N2O4S2
- 평균 분자량
- 254.3 g/mol
- 단동위원소 질량
- 254.03949928
개요
L-djenkolic acid is a dithioacetal consisting of two molecules of L-cysteine joined via their sulfanyl groups to methylene. It has a role as a toxin and a plant metabolite. It is a dithioacetal, a non-proteinogenic L-alpha-amino acid and a L-cysteine derivative.
이름 및 식별자
- 우선 이름
- Djenkolic acid
- IUPAC
- (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethylsulfanyl]propanoic acid
- 현지명
- KO쿨산
- 영어명
- Djenkolic acid
- 분자식
- C7H14N2O4S2
- 분자량
- 254.33
이름 및 동의어
Djenkolic acid498-59-9L-Djenkolic acidbeta,beta'-MethylenedithiodialanineL-Cysteine thioacetal of formaldehyde3,3'-(Methylenedithio)dialanines,s'-methylenebis-l-cysteine3QHC9R0YFZ3,3'-Methylenedithiobis(2-aminopropanoic acid)CHEBI:6211DTXSID80198075NSC-76076
이름 더 보기
KO쿨산Djenkolicjenkolic acidjengkolic acidDJENKOLIC ACID, L-Djenkolic Acid >S,S'-MethylenebiscysteineL-S,S'-METHYLENEDICYSTEINE
2-amino-3-((((2-amino-2-carboxyethyl)sulfanyl)methyl)sulfanyl)propanoic acidRefChem:920540DTXCID10120566207-863-4DjenkolateL-DjenkolateS,S'-Methylenedi-L-cysteineS,S'-Methylenebis[L-cysteine]
데이터베이스 식별자
- CAS
498-59-9- PubChem CID
- 68134
- DTXSID
DTXSID80198075- ChEMBL
물성
구조 계산 물성
- XLogP
- -5.6
- 극성 표면적
- 177 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 205
물리화학적 성질
- 녹는점
- 325 °C · 325°C (rough estimate)
- 끓는 점
- 515.4 · 515.4±50.0 °C(Predicted)
- 밀도
- 1.4799 · 1.4799 (rough estimate)
- 굴절률
- -65 ° · -65 ° (C=1, 1mol/L HCl)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 0.1 · DMSO:0.1(Max Conc. mg/mL);0.39(Max Conc. mM)Water:25.0(Max Conc. mg/mL);98.3(Max Conc. mM)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 1 · pK1:2.200(＋1);pK2:8.16(0) (25°C)
- 색상
- White to off-white
- 수용성
- 5 g/L · 5g/L(100℃)
- Merck
- 14 · 14,3387
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
독성 정보
TreatmentTreatment for djenkolic acid poisoning requires hydration to increase urine flow and alkalinization of urine by sodium bicarbonate. (L1236)
Health EffectsDjenkolic acid is nephrotoxic to humans. (L1236)
Exposure RoutesOral (ingestion) (L1817) ; dermal (L1817)
Toxicity Summary
The toxicity of djenkolic acid in humans arises from its poor solubility under acidic conditions after consumption of the jenkol bean. The amino acid precipitates into crystals which cause mechanical irritation of the renal tubules and urinary tract. (L1236)
Signs and Symptoms
Symptoms of djenkolic acid poisoning include abdominal discomfort, loin pains, severe colic, nausea, vomiting, dysuria, gross hematuria, and oliguria. Urolithiasis can also happen, with djenkolic acid as the nucleus. In young children it has also been reported to produce painful swelling of the genitalia. (L1236)
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
안전 데이터
- HS 번호
- 2930909899
화학 및 산업
용도 및 제조
UsesDjenkolic acid is a plant toxin found in the beans of the South-East Asian legumes jengkol (Archidendron jiringa). (L1236)
상·하류 제품 정보
상류 원료
공급사37 곳
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