메틸말로닐코엔자임A리튬
(S)-methylmalonyl-CoA
기본 정보
- CAS
104809-02-1- 표준 SMILES
C[C@@H](C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O- InChIKey
MZFOKIKEPGUZEN-IBNUZSNCSA-N- 분자식
- C25H40N7O19P3S
- 평균 분자량
- 867.6 g/mol
- 단동위원소 질량
- 867.13125424
개요
(S)-methylmalonyl-CoA is the (S)-enantiomer of methylmalonyl-CoA. It has a role as a mouse metabolite and an Escherichia coli metabolite. It is functionally related to a coenzyme A. It is a conjugate acid of a (S)-methylmalonyl-CoA(5-).
이름 및 식별자
- 우선 이름
- (S)-methylmalonyl-CoA
- IUPAC
- (2S)-3-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-methyl-3-oxopropanoic acid
- 현지명
- 메틸말로닐코엔자임A리튬
- 영어명
- METHYLMALONYL COENZYME A LITHIUM
- 분자식
- C25H41LiN7O19P3S
- 분자량
- 875.55
이름 및 동의어
(S)-Methylmalonyl-CoA(2S)-Methylmalonyl-CoAD-methylmalonyl-CoACHEBI:15466(S)-2-Methyl-3-oxopropanoyl-CoA(S)-2-Methyl-3-oxopropionyl-CoA(S)-3-oxo-2-methylpropanoyl-CoA3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2S)-2-methyl-3-oxopropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}(2S)-3-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-methyl-3-oxopropanoic acid(2S)-methyl-malonyl-CoAS-Methylmalonyl-CoA(2S)-3-((2-((3-(((2R)-4-(((((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)-1,2-dihydroxy-3,3-dimethylbutylidene)amino)-1-hydroxypropylidene)amino)ethyl)sulfanyl)-2-methyl-3-oxopropanoic acid
이름 더 보기
메틸말로닐코엔자임A리튬MM-CoA
물성
구조 계산 물성
- XLogP
- -5.4
- 극성 표면적
- 426 Ų
- 수소 결합 공여자 수
- 10
- 수소 결합 수용자 수
- 24
- 회전 가능 결합 수
- 22
- 무거운 원자 수
- 55
- 형식 전하
- 0
- 복잡도
- 1,530
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Fatty acyl CoAs [FA0705]
물리화학적 성질
- 저장 조건
- -20 °C · -20°C
- 용해도
- 2 O: · H2O: 50 mg/mL, 투명, 무색
- 물리적 상태
- Solid
- 색상
- Off-white to light yellow
- InChIKey
- ANDKBBZIPFWODN-WLVKLPLXSA-J
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, 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.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 22-26-36
- F 고인화성물질
- 10-21
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도Methylmalonyl coenzyme A (CoA) has been used in the preparation of the calibration curve in ultra-performance liquid chromatography-mass spectrometry (UPLC-MS/MS). It has also been used in the measurement of methylmalonyl-CoA mutase and methylmalonyl-CoA epimerase activity.
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