Basic information
- CAS
17754-44-8- Standard 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- Molecular formula
- C30H44K2O16S2
- Average molar mass
- 803 g/mol
- Monoisotopic mass
- 802.1344906
Overview
Atractyloside is an organic molecular entity.
Names & identifiers
- Preferred name
- 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
- English name
- ATRACTYLOSIDE SODIUM SALT(RG)
- Molecular formula
- C30H47KO16S2
- Molecular weight
- 766.91
Names & synonyms
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
Show more names
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
Properties
Computed structural properties
- Topological polar surface area
- 272 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 10
- Heavy atoms
- 50
- Formal charge
- 0
- Complexity
- 1,440
Physicochemical properties
- Melting point
- 157 · 157-158 °C (decomp)
- alpha
- 20 · D20 -53° (water)
- storage temp.
- -20 °C · -20°C
- form
- solid
- InChIKey
- IUCNQFHEWLYECJ-FNAJZLPOSA-L
- FDA UNII
- 6 WC6L09RM · H6WC6L09RM
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301+H311+H331
- Precautionary statements
- 280 · P280-P301+P310+P330-P302+P352+P312-P304+P340+P311
- WGK Germany
- 3 · WGK 3
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 3 DermalAcute · Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 Oral
- Toxicity
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Toxicology
Drug Induced Liver Injury
Drug-Induced Liver Injury Severity and Toxicity (DILIst)
atractyloside
DILI Positive
DOI:10.1016/j.drudis.2019.09.022
Safety data
- wgk
- WGK 3
- Toxicity
- LD50 i.m. in rats: 431 mg/kg (Cascio)
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H301+H311+H331
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 Oral
- Precautionary statements
- P280-P301+P310+P330-P302+P352+P312-P304+P340+P311
Chemistry & industry
Pharmacology
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.
Suppliers12 total
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
武汉市皇臻生物化工有限公司13795480948 · [email protected]
佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
雷丁试剂0510-85629785 18013409632 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
Wuhan ChemNorm Biotech Co.,Ltd.+86-27-8439 4403 18971486879 · [email protected]
雷丁科技0510-85629785 18013409632 · [email protected]
武汉顶全科技有限公司18971486879 · [email protected]
上海甄准生物科技有限公司
Related reactions
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Compound notes
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