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기본 정보
- CAS
4752-14-1- 표준 SMILES
CCCCCCCC/C=C/CCCCCCCC(=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
XDUHQPOXLUAVEE-MBEFLBOUSA-N- 분자식
- C39H68N7O17P3S
- 평균 분자량
- 1,032 g/mol
- 단동위원소 질량
- 1,031.36052589
개요
Trans-9-octadecenoyl-CoA is an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-9-octadecenoic acid. It is a conjugate acid of a trans-9-octadecenoyl-CoA(4-).
이름 및 식별자
- 우선 이름
- trans-9-octadecenoyl-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] (E)-octadec-9-enethioate
- 현지명
- ELAIDOYL코엔자임A(C18:1)FREE*ACIDAPPROX.90
- 영어명
- ELAIDOYL COENZYME A (C18:1) FREE*ACID AP PROX. 90
- 분자식
- C39H68N7O17P3S
- 분자량
- 1031.98
이름 및 동의어
trans-9-octadecenoyl-CoAelaidoyl-CoAelaidoyl-coenzyme AS-[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] (E)-octadec-9-enethioateMFCD008713289E-octadecanoyl-CoA(9E)-octadecenoyl CoA(9E)-octadecenoyl-coenzyme4752-14-1orb3144797trans-9-octadecenoyl-coenzyme ASCHEMBL29380418
이름 더 보기
ELAIDOYL코엔자임A(C18:1)FREE*ACIDAPPROX.90Elaidoyl coenzymeAtrans-9-Octadecenoyl CoenzymeAcoenzyme A elaidoyl derivative (C18:1)Coenzyme A, S-(9E)-9-octadecenoate (9CI)elaidoyl coenzyme A (C18:1) free*acid approx. 90%ELAIDOYL COENZYME A (C18:1) FREE*ACID AP PROX. 90
CHEBI:78146C39H68N7O17P3S3VVLMFA07050492TYD-04141Q271476543'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9E)-octadec-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] (E)-octadec-9-enethioate
물성
구조 계산 물성보충 중
- XLogP
- 1.8
- 극성 표면적
- 389 Ų
- 수소 결합 공여자 수
- 9
- 수소 결합 수용자 수
- 22
- 회전 가능 결합 수
- 35
- 무거운 원자 수
- 67
- 형식 전하
- 0
- 복잡도
- 1,700
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Fatty acyl CoAs [FA0705]
물리화학적 성질
- 밀도
- 1.51 · 1.51±0.1 g/cm3(Predicted)
- 저장 조건
- 20 °C · −20°C
- 산도 계수 (pKa)
- 1.16 · 1.16±0.50(Predicted)
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