(S)-3-methyl-2-oxopentanoate
기본 정보
- 표준 SMILES
CC[C@H](C)C(=O)C(=O)[O-]- InChIKey
JVQYSWDUAOAHFM-BYPYZUCNSA-M- 분자식
- C6H9O3-
- 평균 분자량
- 129.13 g/mol
- 단동위원소 질량
- 129.05516915
개요
(S)-3-methyl-2-oxovalerate is the conjugate base of (S)-3-methyl-2-oxopentanoic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is functionally related to a valerate. It is a conjugate base of a (S)-3-methyl-2-oxovaleric acid. It is an enantiomer of a (R)-3-methyl-2-oxovalerate.
이름 및 식별자
- 우선 이름
- (S)-3-methyl-2-oxopentanoate
- IUPAC
- (3S)-3-methyl-2-oxopentanoate
이름 및 동의어
(S)-3-methyl-2-oxopentanoateDTXSID701343608RefChem:1051166DTXCID601772418(S)-3-methyl-2-oxovalerate(3S)-3-Methyl-2-oxopentanoate2-oxo-3-methylpentanoate2-keto-isoleucinealpha-keto-methylvalerate2-keto-3-methyl-valerate(S)-2-oxo-3-methylpentanoatealpha-keto-beta-methyl-valerate
이름 더 보기
CHEBI:35146Q27104292
데이터베이스 식별자
- PubChem CID
- 6857401
- DTXSID
DTXSID701343608- ChEBI
CHEBI:35146
물성
구조 계산 물성
- XLogP
- 1.7
- 극성 표면적
- 57.2 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 9
- 형식 전하
- -1
- 복잡도
- 123
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
독성 정보
Health EffectsChronically high levels of 3-methyl-2-oxovaleric acid are associated with Maple Syrup Urine Disease.
Toxicity Summary
3-Methyl-2-oxovaleric acid is produced from isoleucine by cytosolic branched chain aminotransferase 1, whereupon it is further degraded by branched chain keto acid dehydrogenase E1 to 2-methyl-1-hydroxybutyl-ThPP. It is used as a clinical marker for maple syrup urine disease (MSUD). MSUD is caused by a deficiency of the branched-chain -keto acid dehydrogenase complex resulting in an accumulation of branched-chain amino acids and the corresponding -keto-and -hydroxy acids in blood, urine and cerebrospinal fluid causing neurological damage and mental retardation.
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
화학 및 산업
용도 및 제조
UsesThis is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…