acryloyl-CoA

HCID 9543026

기본 정보

CAS: 5776-58-9
표준 SMILES: C=CC(=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: POODSGUMUCVRTR-IEXPHMLFSA-N
분자식: C24H38N7O17P3S
평균 분자량: 821.6 g/mol

개요

Acryloyl-CoA is the S-acryloyl derivative of coenzyme A. It has a role as a mouse metabolite. It is a monounsaturated fatty acyl-CoA and a 2-enoyl-CoA. It is functionally related to a coenzyme A and an acrylic acid. It is a conjugate acid of an acryloyl-CoA(4-).

이름 및 식별자

우선 이름: acryloyl-CoA
IUPAC: 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] prop-2-enethioate
영어명: Acryloyl-CoA
분자식: C24H38N7O17P3S
분자량: 821.58

이름 및 동의어

Acryloyl-CoAAcryloyl-coenzyme A5776-58-9Coenzyme A, S-2-propenoateCoenzyme A, acryloyl-Propenoyl-CoAPV7BP6Q8B6CHEBI:15513S-[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] prop-2-enethioate3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(prop-2-enoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)3'-phosphoadenosine 5'-(3-((3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-((3-oxo-3-((2-(prop-2-enoylsulfanyl)ethyl)amino)propyl)amino)butyl) dihydrogen diphosphate)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) prop-2-enethioate

이름 더 보기

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] prop-2-enethioate

RefChem:109444Acrylyl-CoAAcrylyl coenzyme AThioacrylic acid S-ester with coenzyme AAcrylyl-Coenzyme ACoA S-acrylate2-propenyl-CoAS-(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) PROP-2-ENETHIOATE

데이터베이스 식별자

CAS: 5776-58-9
PubChem CID: 9543026
ChEBI: CHEBI:15513
UNII: PV7BP6Q8B6
Nikkaji: J939.594F

물성

구조 계산 물성

XLogP: -5
극성 표면적: 389 Å²
수소 결합 공여자 수: 9
수소 결합 수용자 수: 22
회전 가능 결합 수: 21
무거운 원자 수: 52
형식 전하: 0
복잡도: 1,430

실험 및 물리화학적 성질

LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Fatty acyl CoAs [FA0705]

Physical DescriptionSolid

물리화학적 성질

밀도: 1.86 · 1.86±0.1 g/cm3(Predicted)
산도 계수 (pKa): 1.16 · 1.16±0.50(Predicted)
InChIKey: BXZZJHDELFYRBE-IEXPHMLFSA-N
SMILES: SCCNC(=O)CCNC(=O)[C@H](OC(=O)C=C)C(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](O)[C@@H]1OP(=O)(O)O)(C)C

화학 및 산업

약리 정보

Cellular LocationsExtracellular

Metabolite PathwaysMalonic Aciduria

공급사12 곳

上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]

上海梅凯科技有限公司021-68689288 15300790979 · [email protected]

四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]

雷丁试剂0510-85629785 18013409632 · [email protected]

浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]

추가 설명

정의ChEBI: The S-acryloyl derivative of coenzyme A.

화합물 노트

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