3-Hydroxy-3-methylglutaryl CoA

HCID 84
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기본 정보

표준 SMILES
CC(O)(CC(=O)O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O
InChIKey
CABVTRNMFUVUDM-UHFFFAOYSA-N
분자식
C27H44N7O20P3S
평균 분자량
911.7 g/mol
단동위원소 질량
911.15746899

이름 및 식별자

우선 이름
3-Hydroxy-3-methylglutaryl CoA
IUPAC
5-[2-[3-[[4-[[[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-hydroxy-3-methyl-5-oxopentanoic acid

이름 및 동의어

3-Hydroxy-3-methylglutaryl CoARefChem:10679515-(2-(3-((4-(((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-hydroxy-3-methyl-5-oxopentanoic acidS-(Hydrogen 3-hydroxy-3-methylglutaryl)coenzyme ACoenzyme A, S-(hydrogen 3-hydroxy-3-methylpentanedioate)SCHEMBL4358590CABVTRNMFUVUDM-UHFFFAOYSA-NBAA55355DL-3-Hydroxy-3-methylglutaryl coenzyme APD022239NS00120598Coenzyme A, S-(hydrogen 3-hydroxy-3-methylglutarate)

데이터베이스 식별자

PubChem CID
84

물성

구조 계산 물성

XLogP
-6.6
극성 표면적
446 Ų
수소 결합 공여자 수
11
수소 결합 수용자 수
25
회전 가능 결합 수
24
무거운 원자 수
58

실험 및 물리화학적 성질

Collision Cross Section265.5 Ų [M+H]+；267.2 Ų [M-2H+Na]-；265.7 Ų [M+Na]+；261.7 Ų [M-H]-

관련 반응

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