기본 정보
- CAS
17398-00-4- 표준 SMILES
C[C@@H]1O[C@H]1C1=C[C@H](O)[C@@H](C)OC1=O- InChIKey
RCAULRNMJFUWRP-HETMPLHPSA-N- 분자식
- C9H12O4
- 평균 분자량
- 184.19 g/mol
- 단동위원소 질량
- 184.07355886
개요
Aspyrone is a member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one in which the hydrogens at positions 3, 5S and 6R are replaced by (2S,3S)-3-methyloxiran-2-yl, hydroxy and methyl groups, respectively. It is a fungal metabolite isolated from Aspergillus melleus and exhibits nematicidal, antibacterial and antifungal properties. It has a role as a mycotoxin, a nematicide, an antibacterial agent and an Aspergillus metabolite. It is a polyketide, an epoxide, a secondary alcohol, a member of 2-pyranones and an antibiotic antifungal agent.
이름 및 식별자
- 우선 이름
- Aspyrone
- IUPAC
- (2R,3S)-3-hydroxy-2-methyl-5-[(2S,3S)-3-methyloxiran-2-yl]-2,3-dihydropyran-6-one
- 현지명
- 아스피론
- 영어명
- aspyrone
- 분자식
- C9H12O4
- 분자량
- 184.19
이름 및 동의어
Aspyrone17398-00-4CHEBI:156387DTXSID50169737RefChem:916404DTXCID7092228(2R,3S)-3-hydroxy-2-methyl-5-((2S,3S)-3-methyloxiran-2-yl)-2,3-dihydropyran-6-one(2R,3S)-3-hydroxy-2-methyl-5-[(2S,3S)-3-methyloxiran-2-yl]-2,3-dihydropyran-6-one(5s,6r)-5-hydroxy-6-methyl-3-[(2s,3s)-3-methyloxiran-2-yl]-5,6-dihydro-2h-pyran-2-one2H-Pyran-2-one, 5,6-dihydro-5-hydroxy-6-methyl-3-[(2S,3S)-3-methyl-2-oxiranyl]-, (5S,6R)-(5S,6R)-5-Hydroxy-6-methyl-3-((2S,3S)-3-methyloxiran-2-yl)-5,6-dihydro-2H-pyran-2-oneaspiron
이름 더 보기
아스피론(5S,6R)-5,6-Dihydro-5-hydroxy-6-methyl-3-[(2S,3S)-3-methyloxiranyl]-2H-pyran-2-one(5S)-5,6-Dihydro-5α-hydroxy-6β-methyl-3-[(2S,3S)-3-methyloxiran-2-yl]-2H-pyran-2-one
3-(1,2-epoxypropyl)-5,6-dihydro-5-hydroxy-6-methylpyran-2-oneorb1692684SCHEMBL1008312RCAULRNMJFUWRP-HETMPLHPSA-MFCD14635403AKOS040755982HY-121003CS-0078921
물성
구조 계산 물성
- XLogP
- -0.1
- 극성 표면적
- 59.1 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 271
물리화학적 성질
- 끓는 점
- 383.5 · 383.5±42.0 °C(Predicted)
- 밀도
- 1.313 · 1.313±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- Acetone: soluble,DMSO: soluble,Methanol: soluble
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 11.93 · 11.93±0.60(Predicted)
화학 및 산업
공급사9 곳
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
上海维亦特生物科技有限公司15317051735 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
西安莱茵生物科技有限公司86-(0)29-85992781 17792393971 · [email protected]
Novachemistry44-20819178-90 02081917890 · [email protected]
ChemeGen 中国18818260767 · [email protected]
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
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