기본 정보
- CAS
4825-86-9- 표준 SMILES
CC1Cc2ccc(C(=O)NC(Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1- InChIKey
DAEYIVCTQUFNTM-UHFFFAOYSA-N- 분자식
- C20H19NO6
- 평균 분자량
- 369.4 g/mol
- 단동위원소 질량
- 369.12123733
개요
Ochratoxin B is a metabolite of Aspergillus ochraceus Ochratoxin B belongs to the family of Ochratoxins and related substances. These are compounds containing the ochratoxin skeleton, which is structurally characterized by the presence of a 3-phenylpropanoic acid N-linked to a 8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carboxamide moiety[1]. (Reference: [1] http://www.inchem.org/documents/ehc/ehc/ehc105.htm).
이름 및 식별자
- 우선 이름
- Ochratoxin B-d5
- IUPAC
- 2-[(8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino]-3-phenylpropanoic acid
- 영어명
- OCHRATOXIN B
- 분자식
- C20H19NO6
- 분자량
- 369.37
이름 및 동의어
Ochratoxin B-d51356353-91-7SCHEMBL455062SCHEMBL29619804DAEYIVCTQUFNTM-UHFFFAOYSA-NN-[(8-Hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl)carbonyl]phenylalanine #2-[(8-Hydroxy-3-methyl-1-oxoisochroman-7-carbonyl)amino]-3-phenylpropionic acidOCHRATOXIN B(r)-carbonyl)Ochratoxin B(OTB)ochratoxin b solutionOchratoxin B in Methanol
이름 더 보기
Ochratoxin B 10ug/ml in ACNOchratoxin B in acetonitrileOchratoxin B 10.0 μg/ml Acetonitrileochratoxin B from aspergillus ochraceusU-[13C20]- Ochratoxin B in Acetonitrile
데이터베이스 식별자
- CAS
4825-86-9- PubChem CID
- 609663
- Nikkaji
- J3.152.376A
물성
구조 계산 물성
- XLogP
- 4.1
- 극성 표면적
- 113 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 27
- 형식 전하
- 0
- 복잡도
- 573
실험 및 물리화학적 성질
Melting Point221 °C
Physical DescriptionSolid
물리화학적 성질
- 녹는점
- 221 ° · 221° (van der Merwe)
- 끓는 점
- 632.4 · 632.4±55.0 °C(Predicted)
- 밀도
- 1.361 · 1.361±0.06 g/cm3(Predicted)
- 인화점
- -11 °C · -11 °C
- 저장 조건
- 2 · 2-8°C
- 용해도
- 10 mg/ml; · DMF: 10 mg/ml; DMSO: 15 mg/ml; Ethanol: 50 mg/ml; Ethanol:PBS (pH 7.2) (1:1): 0.50 mg/ml
- 물리적 상태
- 결정성 고체
- 산도 계수 (pKa)
- 3.4 · 3.40±0.10(Predicted)
- 색상
- White to off-white
- 주요 응용
- 청소용품화장품음식 및 음료개인 위생 관리
- InChI
- 1S/C20H19NO6/c1-11-9-13-7-8-14(17(22)16(13)20(26)27-11)18(23)21-15(19(24)25)10-12-5-3-2-4-6-12/h2-8,11,15,22H,9-10H2,1H3,(H,21,23)(H,24,25)/t11-,15+/m1/s1
- InChIKey
- DAEYIVCTQUFNTM-ABAIWWIYSA-N
- SMILES
- C[C@@H]1Cc2ccc(C(=O)N[C@@H](Cc3ccccc3)C(O)=O)c(O)c2C(=O)O1
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
독성 정보
TreatmentCare is symptomatic and supportive. (A704)
Health EffectsOchratoxin exposure has been associated with acute tubular necrosis and Balkan endemic nephropathy. Ochratoxin A has been shown to be nephrotoxic; might delay sexual maturation. (A704)
Exposure RoutesOral, dermal, inhalation, and parenteral (contaminated drugs). (A3101)
Toxicity SummaryOchratoxin B is thought to inhibit the accumulation of cartilage proteoglycans and general protein synthesis in a concentration-related manner. (A2872)
Signs and SymptomsMight cause respiratory irritation. (A704)
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
안전 데이터
- wgk
- 3
- rtecs
- AY6825000
- ridadr
- UN 3462 6.1/PG 3
- HS 번호
- 39229000
- risk_code
- 22-36/37/38-65-48/23/24/25-36/38-11-46-45-36-20/21/22
- hazard_code
- Xn,T,F
- safety_code
- 26-36-45-16-53-36/37-62
- 포장분류
- I
- 위험 등급
- 6.1(a)
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2
- 스토리지 클래스
- 3 - Flammable liquids
- 유해 물질 데이터
- 4825-86-9(Hazardous Substances Data)
화학 및 산업
약리 정보
Metabolism/MetabolitesOchratoxin B is metabolized to 4-hydroxyochratoxin B. (A2871)
Cellular LocationsMembrane
용도 및 제조
UsesHuman exposure occurs mainly through consumption of improperly stored food products, particularly contaminated grain and pork products, as well as coffee, wine grapes and dried grapes. (L1939)
응용 분야
개요Ochratoxins are mycotoxins produced by Aspergillus and Penicillium species of fungi that contaminate foods. Ochratoxin A (OTA, ) is a chlorinated form with toxicity that targets the kidneys, causing nephropathy and renal adenomas. OTB is a non-chlorinated analog of OTA that has cytotoxic effects on kidney and liver cells in vitro but only minor effects in vivo, due to its rapid metabolism and excretion. OTB inhibits cell proliferation of human liver HepG2 cells at doses as low as 1 μg/ml but lacks the genotoxic activity of OTA, even at higher concentrations.
용도Ochratoxin B is the non-chlorinated analogue of the much more extensively studied ochratoxin A. It is co-produced by the same species of Aspergillus and Penicillium that are associated with food spoilage. Ochratoxin B has received little focused investigation and its mode of action and potential hazards have been inferred from ochratoxin A.
일반 설명Crystals that exhibit blue fluorescence.
상·하류 제품 정보
상류 원료
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…