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- 157786-88-4
3-Hydroxypropionyl-CoA | 157786-88-4
제품 이름：3-Hydroxypropionyl-CoA
CAS No：157786-88-4
MF:C24H40N7O18P3S
메가와트：839.5969
CID：107909
PubChem ID：440753
이름 및 식별자
- Coenzyme A,S-(3-hydroxypropanoate)
- b-Hydroxypropionyl-CoA
- S-{1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} 3-hydroxypropanethioate (non-preferred name)
- [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-3-[2-[2-(3-hydroxypropanoylsulfanyl)ethylcarbamoyl]ethylcarbamoyl]-2,2-dimethyl-propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonic acid
- Coenzyme A, S-(3-hydroxypropanoate)
- 3-Hydroxypropionyl-CoA
- S-[2-[3-[[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]ethyl] 3-hydroxypropanethioate
- SCHEMBL16983021
- S-[2-[3-[[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]ethyl] 3-hydroxypropanethioate
- 157786-88-4
- SCHEMBL16983021
- 3-Hydroxypropanoyl-CoA
- (Acyl-CoA)
- [M+H]+
- 157786-88-4
- {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxypropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
- 3-Hydroxypropanoyl-CoA
- (Acyl-CoA)
- [M+H]+
- {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxypropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
- 3-Hydroxypropanoyl-Coenzyme A
- 3-Hydroxypropanoyl coenzymeA
- 3-Hydroxypropanoyl-CoA
- 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
- DTXSID201318931
- CHEBI:27762
- Q27103311
- S-[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]ethyl] 3-hydroxypropanethioate
- beta-Hydroxypropionyl-CoA
- SCHEMBL60498
- 3-Hydroxypropionyl coenzyme A
- C05668
- LMFA07050226
- InChIKey：BERBFZCUSMQABM-UHFFFAOYSA-N
- Inchi：InChI=1S/C24H40N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,32,35-36H,3-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)
- SMILES：OCCC(SCCNC(CCNC(C(C(COP(OP(OCC1OC(N2C=NC3=C(N=CN=C23)N)C(O)C1OP(=O)(O)O)(O)=O)(O)=O)(C)C)O)=O)=O)=O
화학적 및 물리적 성질
계산된 속성
- 정밀분자량: 839.1366
- 수소 결합 공급체 수량: 10
- 수소 결합 수용체 수량: 23
- 회전 가능한 화학 키 수량: 22
- 동위원소 질량: 839.13633962g/mol
- 중원자 수량: 53
- 복잡도: 1420
- 동위원소 원자 수량: 0
- 원자 구조의 중심 수량을 확정하다.: 4
- 불확정 원자 입체 중심 수량: 1
- 화학 키 입체 구조의 중심 수량을 확정하다.: 0
- 불확정 화학 키 입체 중심 수량: 0
- 총 키 단위 수량: 1
- 소수점 매개변수 계산 참조값(XlogP): -6.4
- 토폴로지 분자 극성 표면적: 409Ų
실험적 성질
- PSA: 383.86
합성회로
합성회로 1
반응 조건 확장
1.1
Reagents:
Sodium hydroxide
Solvents:
Water
2.1 -
3.1 Reagents: Ammonium formate , Oxygen , Glutaryl coenzyme A dehydrogenase Solvents: Water
2.1 -
3.1 Reagents: Ammonium formate , Oxygen , Glutaryl coenzyme A dehydrogenase Solvents: Water
참조
- Alternate Substrates of Human Glutaryl-CoA Dehydrogenase: Structure and Reactivity of Substrates, and Identification of a Novel 2-Enoyl-CoA Product, Biochemistry, 2002, 41(4), 1274-1284
합성회로 2
반응 조건 확장
1.1
Reagents:
Ammonium formate
,
Oxygen
,
Glutaryl coenzyme A dehydrogenase
Solvents:
Water
참조
- Alternate Substrates of Human Glutaryl-CoA Dehydrogenase: Structure and Reactivity of Substrates, and Identification of a Novel 2-Enoyl-CoA Product, Biochemistry, 2002, 41(4), 1274-1284
합성회로 3
반응 조건 확장
1.1
-
2.1 Reagents: Ammonium formate , Oxygen , Glutaryl coenzyme A dehydrogenase Solvents: Water
2.1 Reagents: Ammonium formate , Oxygen , Glutaryl coenzyme A dehydrogenase Solvents: Water
참조
- Alternate Substrates of Human Glutaryl-CoA Dehydrogenase: Structure and Reactivity of Substrates, and Identification of a Novel 2-Enoyl-CoA Product, Biochemistry, 2002, 41(4), 1274-1284
합성회로 4
반응 조건 확장
1.1S:H2O, 1 min, 30°C, pH 8
2.1R:H2O, C:9027-13-8, 30°C, pH 8
2.1R:H2O, C:9027-13-8, 30°C, pH 8
참조
- Preparative synthesis of Poly[(R)-3-hydroxybutyrate] monomer for enzymatic cell-free polymerization, Polymer Journal (Tokyo, 2012, 44(9), 982-985
합성회로 5
반응 조건 확장
1.1R:NaOH, S:H2O
2.1
3.1R:R:Ferrocenium PF6, R:NH4+ •HCO2-, S:H2O
2.1
3.1R:R:Ferrocenium PF6, R:NH4+ •HCO2-, S:H2O
참조
- Alternate Substrates of Human Glutaryl-CoA Dehydrogenase: Structure and Reactivity of Substrates, and Identification of a Novel 2-Enoyl-CoA Product, Biochemistry, 2002, 41(4), 1274-1284
관련 문헌
- 1. Recent advances in biological production of 1,3-propanediol: new routes and engineering strategies Fanghuan Zhu,Dehua Liu,Zhen Chen Green Chem. 2022 24 1390
- 2. Microbial engineering for the production of C2–C6 organic acids Yang Li,Shujie Yang,Danlei Ma,Wei Song,Cong Gao,Liming Liu,Xiulai Chen Nat. Prod. Rep. 2021 38 1518
関連製品
- 구성원 유형:
우수한 공급업체
(CAS:157786-88-4)3-Hydroxypropionyl-CoA
주문 번호:FM0003
마지막으로 업데이트된 가격 정보:
27 October 2023
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