기본 정보
- CAS
62201-71-2- 표준 SMILES
COc1c(C(C)C)cc2c(c1O)[C@@]1(C(=O)O)CCCC(C)(C)[C@@H]1CC2- InChIKey
QQNSARJGBPMQDI-YCRPNKLZSA-N- 분자식
- C21H30O4
- 평균 분자량
- 346.5 g/mol
- 단동위원소 질량
- 346.21440943
개요
12-O-Methylcarnosic acid has been reported in Salvia officinalis, Thymus, and other organisms with data available.
이름 및 식별자
- 우선 이름
- 12-Methoxycarnosic Acid
- IUPAC
- (4aR,10aS)-5-hydroxy-6-methoxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
- 영어명
- 12-O-Methylcarnosic acid
- 분자식
- C21H30O4
- 분자량
- 346.46
이름 및 동의어
12-Methoxycarnosic acid(4aR,10aS)-5-hydroxy-6-methoxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acidRefChem:1057430(4aS)-5-hydroxy-6-methoxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid12-O-Methylcarnosic acid62201-71-2(4aR,10aS)-5-hydroxy-7-isopropyl-6-methoxy-1,1-dimethyl-1,3,4,9,10,10a-hexahydrophenanthrene-4a(2H)-carboxylic acidorb1219510orb1297143orb3139104SCHEMBL9923660CHEMBL1096627
이름 더 보기
Carnosic acid 12-methyl ether12-methylcarnosic acid12-O-Methylcarnosic acid-RM12-O-Methylcarnosic acid, 10 mM in DMSO12-Methoxycarnosic acid >=95% (LC/MS-ELSD)(4aR,10aS)-5-hydroxy-7-isopropyl-6-methoxy-1,1-dimethyl-1,3,4,9,10,10a-hexahydrophenanthrene-4a(2H)-carboxylicaci
SCHEMBL29405917HY-N7510RHY-N7510TN260112-O-Methylcarnosic acid (Standard)AKOS040760925EBC-615677(4aR,10aS)-5-hydroxy-6-methoxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a-carboxylic acid
물성
구조 계산 물성
- XLogP
- 5.2
- 극성 표면적
- 66.8 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 25
- 형식 전하
- 0
- 복잡도
- 514
물리화학적 성질
- 끓는 점
- 505.1 · 505.1±50.0 °C(Predicted)
- 밀도
- 1.131 · 1.131±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · -20°C
- 용해도
- 50 mg/mL · DMSO : 50 mg/mL (144.32 mM; Need ultrasonic)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 4.12 · 4.12±0.40(Predicted)
- 색상
- White to yellow
- 주요 응용
- 대사체학비타민, 기능성 식품 및 천연 제품
- InChI
- 1S/C21H30O4/c1-12(2)14-11-13-7-8-15-20(3,4)9-6-10-21(15,19(23)24)16(13)17(22)18(14)25-5/h11-12,15,22H,6-10H2,1-5H3,(H,23,24)/t15-,21+/m0/s1
- InChIKey
- QQNSARJGBPMQDI-YCRPNKLZSA-N
- SMILES
- COc1c(O)c2c(CC[C@H]3C(C)(C)CCC[C@]23C(O)=O)cc1C(C)C
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- wgk
- 3
- ridadr
- UN 3077 9 / PGIII
- risk_code
- 22-50
- hazard_code
- Xn,N
- safety_code
- 61
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도12-O-Methylcarnosic Acid is a metabolite of Carnosic Acid (C184180), a phenolic component of rosemary. It acts as a potent antioxdant and also has UV protective activity. Specifically protection for UV-A radiation and damage.
공급사65 곳
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