식별자 및 물리적 특성
| CAS No. | 25609-85-2 |
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| 분자식 | C5H11NO2 |
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| 평균 분자량 | 117.15 g/mol |
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| 단동위원소 질량 | 117.07897859 g/mol |
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| SMILES | CC(C)C(N)C(=O)O |
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| InChIKey | KZSNJWFQEVHDMF-UHFFFAOYSA-N |
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| PubChem CID | 1182 |
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| ChEMBL | CHEMBL11257 |
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| ChEBI | CHEBI:27266 |
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| EC No. | 208-220-0 |
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| DTXSID | DTXSID70859522 |
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화학 및 물리적 성질
| XLogP | -2.3 |
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| 극성 표면적 | 63.3 |
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| 수소 결합 공여자 수 | 2 |
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| 수소 결합 수용자 수 | 3 |
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| 회전 가능 결합 수 | 2 |
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| 무거운 원자 수 | 8 |
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| 형식 전하 | 0 |
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| 복잡도 | 90.4 |
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| 물질 분류 | Biological Agents -> Amino Acids and Derivatives |
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| 의약품 | Pharmaceuticals |
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| 지질 | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Amino fatty acids [FA0110] |
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| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT, NUTRIENT SUPPLEMENT -> FDA Substance added to food |
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| 향미제 | EU Flavoring substances |
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| 용해도 | Soluble in waterInsoluble in etherInsoluble (in ethanol) |
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| Physical Description | Solid[Merck Index] White crystalline solid[Alfa Aesar MSDS]White crystalline powderodourless |
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안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 100% (117 of 117) of all reports.Not ClassifiedAggregated GHS information provided per 117 reports by companies from 1 notifications to the ECHA C&L Inventory. |
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| 규제 정보 | Chemical: DL-ValineCommission 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 |
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| 기타 안전 정보 | IMAP assessments - DL-Valine: Environment tier I assessment |
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| 유해성 요약 | Safe when used as a flavoring agent in food[JECFA] May cause irritation[Alfa Aesar MSDS] |
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| Hazard Classes and Categories | Not Classified |
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| 노출 경로 | Absorbed from the small intestine by a sodium-dependent active-transport process. |
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| 독성 요약 | (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 propionylCoAthus 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 |
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