基本情報
- CAS
4825-86-9- 標準SMILES
CC1Cc2ccc(C(=O)NC(Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1- InChIKey
DAEYIVCTQUFNTM-UHFFFAOYSA-N- 分子式
- C20H19NO6
- 平均分子量
- 369.4 g/mol
- 単同位体質量
- 369.12123733
概要
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).
名称と識別子
- 優先名称
- Ochratoxin B-d5
- IUPAC
- 2-[(8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino]-3-phenylpropanoic acid
- 現地名
- N-[[(R)-1-オキソ-3α-メチル-8-ヒドロキシイソクロマン-7-イル]カルボニル]-L-フェニルアラニン
- 英語名
- OCHRATOXIN B
- 分子式
- C20H19NO6
- 分子量
- 369.37
名称と別名
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 acid(-)-N-[[(R)-3,4-ジヒドロ-8-ヒドロキシ-3-メチル-1-オキソ-1H-2-ベンゾピラン-7-イル]カルボニル]-L-フェニルアラニンオクラトキシンBN-[[(3R)-1-オキソ-3-メチル-8-ヒドロキシ-3,4-ジヒドロ-1H-2-ベンゾピラン-7-イル]カルボニル]-L-フェニルアラニンN-[[(R)-1-オキソ-3α-メチル-8-ヒドロキシイソクロマン-7-イル]カルボニル]-L-フェニルアラニンオクラトキシン B 10ΜG/ML
名称をさらに表示
オクラトキシンB溶液(10ΜG/MLアセトニトリル溶液)オクラトキシンB 溶液(2S)-2-{[(3R)-8-ヒドロキシ-3-メチル-1-オキソ-3,4-ジヒドロ-1H-2-ベンゾピラン-7-イル]ホルムアミド}-3-フェニルプロパン酸OCHRATOXIN B(r)-carbonyl)Ochratoxin B(OTB)ochratoxin b solutionOchratoxin B in MethanolOchratoxin B 10ug/ml in ACNOchratoxin B in acetonitrileOchratoxin B 10.0 μg/ml Acetonitrileochratoxin B from aspergillus ochraceus
物性
構造計算による物性
- XLogP
- 4.1
- 極性表面積
- 113 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 6
- 回転可能結合数
- 5
- 重原子数
- 27
- 形式電荷
- 0
- 複雑度
- 573
実験および物理化学的性質
Melting Point221 °C
Physical DescriptionSolid
物理化学的性質
- 融点
- 221 ° · 221° (van der Merwe)
- 比旋光度
- -35 ° · D -35° (c = 0.15 in ethanol)
- 沸点
- 632.4 · 632.4±55.0 °C(Predicted)
- 比重(密度)
- 1.361 · 1.361±0.06 g/cm3(Predicted)
- 闪点
- -11 °C · -11 °C
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- 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
- 外見
- A crystalline solid
- 酸解離定数(Pka)
- 3.4 · 3.40±0.10(Predicted)
- 色
- White to off-white
- 主な用途
- 洗浄剤化粧品食品および飲料パーソナルケア
- 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
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
毒性情報
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).
安全データ
- wgk
- 3
- rtecs
- AY6825000
- ridadr
- UN 3462 6.1/PG 3
- hs_code
- 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
- hazard_class
- 6.1(a)
- packing_group
- I
- 毒劇物取締法
- 劇物
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2
- ストレージクラス
- 3 - Flammable liquids
- 有毒物質データの
化学と産業
薬理情報
Metabolism/MetabolitesOchratoxin B is metabolized to 4-hydroxyochratoxin B. (A2871)
Cellular LocationsMembrane
用途と製造
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)
応用分野
説明Ochratoxins 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.
使用Ochratoxin 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.
一般的な説明Crystals that exhibit blue fluorescence.
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