Malonyl CoA

HCID 644066CAS 524-14-1

기본 정보

표준 SMILES: CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)O
InChIKey: LTYOQGRJFJAKNA-DVVLENMVSA-N
분자식: C24H38N7O19P3S
평균 분자량: 853.6 g/mol
단동위원소 질량: 853.11560289

개요

Malonyl-CoA is the S-malonyl derivative of coenzyme A. It has a role as a metabolite, an EC 2.3.1.21 (carnitine O-palmitoyltransferase) inhibitor, a mouse metabolite and an Escherichia coli metabolite. It is functionally related to a coenzyme A. It is a conjugate acid of a malonyl-CoA(5-).

이름 및 식별자

우선 이름: Malonyl CoA
IUPAC: 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]-3-oxopropanoic acid
영어명: S-(hydrogen malonyl)coenzyme A
분자식: C24H38N7O19P3S
분자량: 853.58

이름 및 동의어

malonyl-CoAMalonyl CoAMALONYL COENZYME A524-14-1CoA, MalonylCHEBI:15531DTXSID40904351LNB9YCJ9F93-[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]-3-oxopropanoic acid3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxyacetyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}3-[(2-{3-[(2R)-3-[({[({[(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)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-3-oxopropanoic acidCoenzyme A, Malonyl

이름 더 보기

malony-coaS-Malonyl-CoAMalonyl-CoA-sodium-saltS-(Carboxyacetyl)coenzyme AS-(hydrogen malonyl)coenzyme ACoenzyme A, S-(hydrogen propanedioate)coenzyme A malonyl derivative, tetralithium saltAdenosine 5'-[diphosphoric acid β-[(R)-4-[[2-[[2-(carboxyacetylthio)ethyl]carbamoyl]ethyl]amino]-4-oxo-3-hydroxy-2,2-dimethylbutyl]]3'-phosphoric acid

3'-phosphoadenosine 5'-(3-((3R)-4-((3-((2-((3-carboxyacetyl)sulfanyl)ethyl)amino)-3-oxopropyl)amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate)3-((2-(3-((2R)-3-((((((((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)methyl)-2-hydroxy-3-methylbutanamido)propanamido)ethyl)sulfanyl)-3-oxopropanoic acid3-(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)-3-oxopropanoic acidRefChem:800807DTXCID901333508208-353-43-((2-(3-(3-((((((((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)methyl)-2-hydroxy-3-methylbutanamido)propanamido)ethyl)sulfanyl)-3-oxopropanoic acidmalonyl-coenzyme a

데이터베이스 식별자

CAS: 524-14-1
PubChem CID: 644066
DTXSID: DTXSID40904351
ChEMBL: CHEMBL1234355
ChEBI: CHEBI:15531
UNII: LNB9YCJ9F9
EC Number: 208-353-4
Nikkaji: J203.864A

물성

구조 계산 물성

XLogP: -5.9
극성 표면적: 426 Å²
수소 결합 공여자 수: 10
수소 결합 수용자 수: 24
회전 가능 결합 수: 22
무거운 원자 수: 54
형식 전하: 0
복잡도: 1,490

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

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

Physical DescriptionSolid

Collision Cross Section · 2건

253.05 Å² [M-H]- [CCS Type: DT; Method: stepped-field]

252.2 Å² [M-H]-

물리화학적 성질

밀도: 1.95 · 1.95±0.1 g/cm3(Predicted)
산도 계수 (pKa): 1.16 · 1.16±0.50(Predicted)

안전 및 규제

유해성 정보

Regulatory InformationCoenzyme A, S-(hydrogen propanedioate): Does not have an individual approval but may be used under an appropriate group standard

화학 및 산업

약리 정보

Tissue LocationsAdipose Tissue

Cellular LocationsExtracellular

Metabolite PathwaysFatty Acid Biosynthesis

상·하류 제품 정보

하류 제품

2-(2-Oxopropyl)-7-hydroxy-5-methyl-4H-1-benzopyran-4-one 4-히드록시-6-메틸-2-피론 2-(2-페닐에틸)크로몬 4-히드록시-1-메틸-2(1H)-퀴놀론 2,4-Dihydroxy-6-methylbenzoic acid

공급사35 곳

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

成都超九八生物科技有限公司13348960310 13348960310 · [email protected]

江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]

추가 설명

정의ChEBI: The S-malonyl derivative of coenzyme A.

연결된 노트

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