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DL-valine

HCID 1182
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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
25609-85-2
표준 SMILES
CC(C)C(N)C(=O)O
InChIKey
KZSNJWFQEVHDMF-UHFFFAOYSA-N
분자식
C5H11NO2
평균 분자량
117.15 g/mol
단동위원소 질량
117.07897859

개요

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.

이름 및 식별자

우선 이름
DL-valine
IUPAC
2-amino-3-methylbutanoic acid
영어명
POLY-L-VALINE
분자식
C5H11NO2
분자량
117.14634

이름 및 동의어

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

데이터베이스 식별자

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

물성

구조 계산 물성보충 중

XLogP
-2.3
극성 표면적
63.3 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
3
회전 가능 결합 수
2
무거운 원자 수
8
형식 전하
0
복잡도
90.4

실험 및 물리화학적 성질

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 · 2건

Soluble in water; Insoluble in ether

Insoluble (in ethanol)

Physical Description · 2건

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

White crystalline powder; odourless

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 3건

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.

유해성 정보

Regulatory Information · 3건

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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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

독성 정보

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

(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.

화학 및 산업

약리 정보

Metabolism/MetabolitesHepatic

용도 및 제조

Uses · 2건

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 · 3건

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationValine: ACTIVE

관련 반응

75건
반응 기록 만들기
HRID 64787 반응식
HRID 64787반응물로uspto-grants-1986_09
HRID 86219 반응식
HRID 86219반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 89417 반응식
HRID 89417반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 93350 반응식
HRID 93350반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 105453 반응식
HRID 105453반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 108452 반응식
HRID 108452반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 111006 반응식
HRID 111006반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 115800 반응식
HRID 115800반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
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Signs and SymptomsSymptoms of hypoglycemia.
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).