Basic information
- CAS
1398-13-6- 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- InChIKey
FYQXODZRNSCOTR-QLKRWLHJSA-N- Molecular formula
- C30H46O16S2
- Average molar mass
- 726.8 g/mol
- Monoisotopic mass
- 726.22272772
Overview
atractyloside has been reported in Callilepis laureola, Carlina gummifera, and other organisms with data available.
Names & identifiers
- Preferred name
- Atractylosidic acid
- IUPAC
- (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 acid
Names & synonyms
Atractylosidic acidNV8NW539H7Q640671(2beta,4alpha,15alpha)-15-Hydroxy-2-[[2-O-(3-methyl-1-oxobutyl)-3,4-di-O-sulfo-beta-D-glucopyranosyl]oxy]-19-norkaur-16-en-18-oic acid
Database identifiers
- CAS
1398-13-6- PubChem CID
- 442005
- UNII
- NV8NW539H7
- Nikkaji
- J298.603E
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 266 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 12
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,470
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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