기본 정보
- CAS
17754-44-8- 표준 SMILES
C=C1[C@@H]2CC[C@H]3[C@]4(C)C[C@H](O[C@@H]5O[C@H](CO)[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]5OC(=O)CC(C)C)C[C@@H](C(=O)O)[C@H]4CC[C@]3(C2)[C@H]1O.[K+].[K+]- InChIKey
IUCNQFHEWLYECJ-FNAJZLPOSA-L- 분자식
- C30H44K2O16S2
- 평균 분자량
- 803 g/mol
- 단동위원소 질량
- 802.1344906
개요
Atractyloside is an organic molecular entity.
이름 및 식별자
- 우선 이름
- Atractyloside
- IUPAC
- dipotassium;[(2R,3R,4R,5R,6R)-2-[[(1R,4R,5R,7R,9R,10S,13R,15S)-5-carboxy-15-hydroxy-9-methyl-14-methylidene-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-5-sulfonatooxyoxan-4-yl] sulfate
- 영어명
- ATRACTYLOSIDE SODIUM SALT(RG)
- 분자식
- C30H47KO16S2
- 분자량
- 766.91
이름 및 동의어
atractyloside17754-44-8Potassium atractylateAcid, AtractylicH6WC6L09RMDTXSID20133988619-Norkaur-16-en-18-oic acid, 15-hydroxy-2-((2-O-(3-methyl-1-oxobutyl)-3,4-di-O-sulfo-beta-D-glucopyranosyl)oxy)-, (2beta,4alpha,15alpha)-Atractylate((2S,3R)-3,5-dimethyl-3-vinyl-2,4-dihydropyrrol-2-yl)-(1H-indol-3-yl)methanoneRefChem:115471DTXCID901769379241-744-8
이름 더 보기
ATRACTYLOSIDE SODIUM SALT(RG)(4α,15S)-15-Hydroxy-2β-[[2-O-(3-methyl-1-oxobutyl)-3-O,4-O-bis(potassiosulfo)-β-D-glucopyranosyl]oxy]-19-norkaur-16-en-18-oic aciddipotassium hydrogen 15alpha-hydroxy-2beta-[[2-O-isovaleryl-3,4alpha-di-O-sulphonato-beta-D-glucopyranosyl]oxy]-19-norkaur-16-en-18-oate
Atractylin, potassium saltdipotassium;[(2R,3R,4R,5R,6R)-2-[[(1R,4R,5R,7R,9R,10S,13R,15S)-5-carboxy-15-hydroxy-9-methyl-14-methylidene-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-5-sulfonatooxyoxan-4-yl] sulfateAtractylin (C30 glucoside)(1R,4R,5R,7R,9R,10S,13R,15S)-15-Hydroxy-7-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acidAttrattilosideAtractylate de potassiumAttrattiloside [Italian]UNII-H6WC6L09RM
물성
구조 계산 물성
- 극성 표면적
- 272 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 16
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 50
- 형식 전하
- 0
- 복잡도
- 1,440
물리화학적 성질
- 녹는점
- 157 · 157-158 °C (decomp)
- 저장 조건
- -20 °C · -20°C
- 물리적 상태
- solid
- InChIKey
- IUCNQFHEWLYECJ-FNAJZLPOSA-L
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H301+H311+H331 (100%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 3 (100%)
독성 정보
Drug Induced Liver Injury
Drug-Induced Liver Injury Severity and Toxicity (DILIst)
atractyloside
DILI Positive
DOI:10.1016/j.drudis.2019.09.022
안전 데이터
- wgk
- WGK 3
- 독성
- LD50 i.m. in rats: 431 mg/kg (Cascio)
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 Oral
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
약리 정보
MeSH Pharmacological ClassificationCompounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
공급사12 곳
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