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ミクロシスチンLY

Microcystin LY

HCID 6440826
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基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
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基本情報

CAS
123304-10-9
標準SMILES
C=C1C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)O)C(C)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(/C=C\C(C)=C\C(C)C(Cc2ccccc2)OC)C(C)C(=O)NC(C(=O)O)CCC(=O)N1C
InChIKey
SIGQAYSWORHPPH-GFXLLRAPSA-N
分子式
C52H71N7O13
平均分子量
1,002.2 g/mol
単同位体質量
1,001.51098534

概要

Microcystin LY has been reported in Microcystis aeruginosa with data available.

名称と識別子

優先名称
Microcystin LY
IUPAC
15-[(4-hydroxyphenyl)methyl]-18-[(1Z,3E)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
現地名
ミクロシスチンLY
英語名
microcystin LY
分子式
C52H71N7O13
分子量
1002.17

名称と別名

Microcystin LYMicrocystin-LY123304-10-9Microcystin LA, 5-L-tyrosine-DTXSID60891476RefChem:158568DTXCID40103058315-((4-hydroxyphenyl)methyl)-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid621-442-615-[(4-hydroxyphenyl)methyl]-18-[(1Z,3E)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acidMCLYSCHEMBL29375370
名称をさらに表示
ミクロシスチンLY(5R,8S,11R,12S,15S,22R)-15-[(4-ヒドロキシフェニル)メチル]-18-[(1E,3E,5S,6S)-6-メトキシ-3,5-ジメチル-7-フェニルヘプタ-1,3-ジエン-1-イル]-1,5,12,19-テトラメチル-2-メチリデン-8-(2-メチルプロピル)-3,6,9,13,16,20,25-ヘプタオキソ-1,4,7,10,14,17,21-ヘプタアザシクロペンタコサン-11,22-ジカルボン酸N-メチルシクロ[Dha-D-Ala-L-Leu-[(3S)-3-メチル-D-βAsp-]-L-Tyr-2-メチル-3-[(1E,3E,5S,6S)-3,5-ジメチル-6-メトキシ-7-フェニルヘプタ-1,3-ジエン-1-イル]-βAla-D-γGlu-]

物性

構造計算による物性

XLogP
4.7
極性表面積
299 Ų
水素結合供与体数
9
水素結合受容体数
13
回転可能結合数
13
重原子数
72
形式電荷
0
複雑度
1,990

物理化学的性質

沸点
1310.2 · 1310.2±65.0 °C(Predicted)
比重(密度)
1.28 · 1.28±0.1 g/cm3(Predicted)
闪点
11 °C · 11 °C
貯蔵温度
20 °C · −20°C
外見
バイアル内に白っぽい膜が付着。
酸解離定数(Pka)
3.03 · 3.03±0.70(Predicted)
EPAの化学物質情報
2 · Cyclo[2,3-didehydro-N-methylalanyl-D-alanyl-L-leucyl-(3S)-3-methyl-D- .beta.-aspartyl-L-tyrosyl-(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8- trimethyl-10-phenyl-4,6-decadienoyl-D-.gamma.-glutamyl] (123304-10-9)

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。

GHS分類

GHS Classification · 4 件

Danger

H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]

P233, P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P342+P316, P361+P364, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 2 (100%)

安全と保護具

Minimum Risk LevelWHO developed a drinking water concentration limit of 1.5 μg/L for microcystin LR. They assumed that a 60 kg (132 lbs.) person drinks two liters of water each day and that 80% of the two liters is from a contaminated source.

毒性情報

TreatmentMicrocystins can be broken down by some bacterial proteases.
Health EffectsLiver damage. While microcystin-LR does not cause cancer, microcystin may stimulate the growth of cancer cells.
Exposure RoutesOral
Toxicity Summary · 1 件

The site of action of microcystins is the hepatocyte, the commonest cell type in the liver. They act by disrupting the cytoskeleton, the adaptable protein framework that constantly shapes and reshapes the cell as it responds to the environment. The cells die and this destroys the finer blood vessels of the liver leading to massive hepatic bleeding. The molecular target are a group of enzymes called protein phosphatases that play a role in regulating protein interactions and activities. Very well-defined types of protein phosphatase (type 1 and type 2A) are inhibited very specifically by very low concentrations of microcystins. This enzyme removes phosphate from a protein, a common step in many biochemical pathways. This inhibition, with subsequent build up of phosphorylated proteins, is believed to be a mechanism by which microcystins destroy livers. Microcystins also activate the enzyme phosphorylase b, which plays a very important role in the affairs of the hepatocyte. The combination of inhibition and activation is rapidly lethal to the cell. The specificity of some of these toxins makes them valuable research tools.

化学と産業

薬理情報

Metabolism/Metabolites · 1 件

Microcystins are extremely stable and resist common chemical breakdown such as hydrolysis or oxidation under conditions found in most natural water bodies. These toxins can break down slowly at high temperature (40 °C or 104 o F ) at either very low (<1) or high (>9) pH. The half-life, the time it takes for one-half of the toxin to degrade, at pH 1 and 40 oC is 3 weeks; at typical ambient conditions half-life is 10 weeks.

用途と製造

UsesMicrocystins are produced by the cyanobacterial cells. When the algae dies, the cell walls burst, releasing the toxin into the water.

関連反応

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化合物ノート

読み込み中…

このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
その他の操作
ノートを作成反応を作成見積依頼を出す
Microcystin-LW solution
Microcystin-LY solution
Microcystin-LY, Aprox 5μg in 0.5mL, Acetonitrile solution
Cyclo[2,3-didehydro-N-methylalanyl-D-alanyl-L-leucyl-(3S)-3-methyl-D-β-aspartyl-L-tyrosyl-(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyl-4,6-decadienoyl-D-γ-glutamyl]
MSK9126DA-55468NS00000582

データベース識別子

CAS
123304-10-9
PubChem CID
6440826
EC Number
621-442-6
Signs and SymptomsThe most common sign of human poisoning with microcystins is liver damage.
Carcinogen ClassificationMicrocystis extracts: Group 3, not classifiable as to their carcinogenicity to humans. (L135)
Toxicity DataLD50 for rats and mice are in the range 36-122 micrograms/kg with the inhalation toxicity 180 mg/min/m3 or 43 micrograms/kg.

安全データ

ridadr
UN 1230 3/PG 2
risk_code
11-23/24/25-39/23/24/25
hazard_code
F,T
safety_code
16-36/37-45