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DL-valine

HCID 1182
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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
25609-85-2
標準SMILES
CC(C)C(N)C(=O)O
InChIKey
KZSNJWFQEVHDMF-UHFFFAOYSA-N
分子式
C5H11NO2
平均分子量
117.15 g/mol
単同位体質量
117.07897859

概要

Valine is a branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isopropyl group. It has a role as a plant metabolite and a Daphnia magna metabolite. It is a branched-chain amino acid and an alpha-amino acid. It contains an isopropyl group. It is a conjugate base of a valinium. It is a conjugate acid of a valinate.

名称と識別子

優先名称
DL-valine
IUPAC
2-amino-3-methylbutanoic acid
英語名
POLY-L-VALINE
分子式
C5H11NO2
分子量
117.14634

名称と別名

DL-Valine516-06-32-Amino-3-methylbutanoic acidValine, DL-FEMA No. 3444D,L-VALINENSC 9755CCRIS 86044CA13A832HNSC-9755EINECS 208-220-02Aminoisovaleric acid, DL
名称をさらに表示
polyvalinePOLY-L-VALINEPOLY-L-VALINE USP/EP/BP
D,L-VALINE [FHFI]alphaAminoisovaleric acid, DL2Amino3methylbutyric acid, DLAI3-183082Amino3methylbutanoic acid, DLDTXSID70859522Valine, DLRefChem:589987

データベース識別子

CAS
25609-85-2、516-06-3、640-68-6、72-18-4
PubChem CID
1182
DTXSID
DTXSID70859522
ChEMBL
CHEMBL11257
ChEBI
CHEBI:27266
UNII
4CA13A832H
EC Number
208-220-0
Nikkaji
J1.282C

物性

構造計算による物性補完中

XLogP
-2.3
極性表面積
63.3 Ų
水素結合供与体数
2
水素結合受容体数
3
回転可能結合数
2
重原子数
8
形式電荷
0
複雑度
90.4

実験および物理化学的性質

Chemical ClassesBiological Agents -> Amino Acids and Derivatives
DrugsPharmaceuticals
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Amino fatty acids [FA0110]
Food AdditivesFLAVORING AGENT OR ADJUVANT, NUTRIENT SUPPLEMENT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility · 2 件

Soluble in water; Insoluble in ether

Insoluble (in ethanol)

Physical Description · 2 件

Solid; [Merck Index] White crystalline solid; [Alfa Aesar MSDS]

White crystalline powder; odourless

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 · 3 件

This chemical does not meet GHS hazard criteria for 100% (117 of 117) of all reports.

Not Classified

Aggregated GHS information provided per 117 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 3 件

Chemical: DL-Valine

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Valine: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - DL-Valine: Environment tier I assessment
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] May cause irritation; [Alfa Aesar MSDS]
Hazard Classes and CategoriesNot Classified

毒性情報

Exposure RoutesAbsorbed from the small intestine by a sodium-dependent active-transport process.
Toxicity Summary · 1 件

(Applies to Valine, Leucine and Isoleucine) <br/>This group of essential amino acids are identified as the branched-chain amino acids, BCAAs. Because this arrangement of carbon atoms cannot be made by humans, these amino acids are an essential element in the diet. The catabolism of all three compounds initiates in muscle and yields NADH and FADH2 which can be utilized for ATP generation. The catabolism of all three of these amino acids uses the same enzymes in the first two steps. The first step in each case is a transamination using a single BCAA aminotransferase, with a-ketoglutarate as amine acceptor. As a result, three different a-keto acids are produced and are oxidized using a common branched-chain a-keto acid dehydrogenase, yielding the three different CoA derivatives. Subsequently the metabolic pathways diverge, producing many intermediates. <br/>The principal product from valine is propionylCoA, the glucogenic precursor of succinyl-CoA. Isoleucine catabolism terminates with production of acetylCoA and propionylCoA; thus isoleucine is both glucogenic and ketogenic. Leucine gives rise to acetylCoA and acetoacetylCoA, and is thus classified as strictly ketogenic. <br/>There are a number of genetic diseases associated with faulty catabolism of the BCAAs. The most common defect is in the branched-chain a-keto acid dehydrogenase. Since there is only one dehydrogenase enzyme for all three amino acids, all three a-keto acids accumulate and are excreted in the urine. The disease is known as Maple syrup urine disease because of the characteristic odor of the urine in afflicted individuals. Mental retardation in these cases is extensive. Unfortunately, since these are essential amino acids, they cannot be heavily restricted in the diet; ultimately, the life of afflicted individuals is short and development is abnormal The main neurological problems are due to poor formation of myelin in the CNS.

化学と産業

薬理情報

Metabolism/MetabolitesHepatic

用途と製造

Uses · 2 件

Valine is an essential amino acid; [Merck Index] Used as a flavoring agent and nutritional supplement; [FDA]

Promotes mental vigor, muscle coordination, and calm emotions. May also be of use in a minority of patients with hepatic encephalopathy and in some with phenylketonuria.

Use Classification · 3 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationValine: ACTIVE

関連反応

75 件
反応記録を作成
HRID 64787 の反応式
HRID 64787反応物としてuspto-grants-1986_09
HRID 86219 の反応式
HRID 86219反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 89417 の反応式
HRID 89417反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 93350 の反応式
HRID 93350反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 105453 の反応式
HRID 105453反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 108452 の反応式
HRID 108452反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 111006 の反応式
HRID 111006反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 115800 の反応式
HRID 115800反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
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化合物ノート

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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
Signs and SymptomsSymptoms of hypoglycemia.
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).