Atractyloside
PubChem CID: 442004
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | atractyloside, 17754-44-8, Potassium atractylate, Attrattiloside, Acid, Atractylic, Atractylate de potassium, Attrattiloside [Italian], Atractylin, potassium salt, UNII-H6WC6L09RM, H6WC6L09RM, Atractylin (C30 glucoside), Atractylate de potassium [French], EINECS 241-744-8, ATRACTYLOSIDE [MI], 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, ATRACTYLIC ACID, DIPOTASSIUM SALT, (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, 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 dipotassium salt, (2beta,4alpha,15alpha)-, 19-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, 19-Norkaur-16-en-18-oic acid, 15-hydroxy-2-((2-O-(3-methyl-1-oxobutyl)-3,4-di-O-sulfo-beta-D-glucopyranosyl)oxy)-, dipotassium salt, (2beta,4alpha,15alpha)-, Dipotassium hydrogen 15alpha-hydroxy-2beta-((2-O-isovaleryl-3,4alpha-di-O-sulphonato-beta-D-glucopyranosyl)oxy)-19-norkaur-16-en-18-oate, Dipotassium hydrogen 15alpha-hydroxy-2beta-[[2-O-isovaleryl-3,4alpha-di-O-sulphonato-beta-D-glucopyranosyl]oxy]-19-norkaur-16-en-18-oate, ATRACTYLOSIDE SODIUM SALT(RG), 19-NORKAUR-16-EN-18-OIC ACID, 15-HYDROXY-2-((2-O-(3-METHYL-1-OXOBUTYL)-3,4-DI-O-SULFO-BETA-D-GLUCOPYRANOSYL)OXY)-, POTASSIUM SALT (1:2), (2BETA,4ALPHA,15ALPHA)-, 19-Norkaur-16-en-18-oic acid, 15-hydroxy-2-[[2-O-(3-methyl-1-oxobutyl)-3,4-di-O-sulfo-beta-D-glucopyranosyl]oxy]-, dipotassium salt, (2beta,4alpha,15alpha)-, 19-Norkaur-16-en-18-oic acid, 15-hydroxy-2-[[2-O-(3-methyl-1-oxobutyl)-3,4-di-O-sulfo-beta-D-glucopyranosyl]oxy]-, potassium salt (1:2), (2beta,4alpha,15alpha)-, C09064, atractyloside, potassium salt, CHEBI:2913, DTXSID201339886, Q27105880, (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 potassium salt (1:2), 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 DIPOTASSIUM SALT, (2.BETA.,4.ALPHA.,15.ALPHA.)-, 19-NORKAUR-16-EN-18-OIC ACID, 15-HYDROXY-2-((2-O-(3-METHYL-1-OXOBUTYL)-3,4-DI-O-SULFO-.BETA.-D-GLUCOPYRANOSYL)OXY)-, DIPOTASSIUM SALT, (2.BETA.,4.ALPHA.,15.ALPHA.)-, 19-NORKAUR-16-EN-18-OIC ACID, 15-HYDROXY-2-((2-O-(3-METHYL-1-OXOBUTYL)-3,4-DI-O-SULFO-.BETA.-D-GLUCOPYRANOSYL)OXY)-, POTASSIUM SALT (1:2), (2.BETA.,4.ALPHA.,15.ALPHA.)-, DIPOTASSIUM HYDROGEN 15.ALPHA.-HYDROXY-2.BETA.-((2-O-ISOVALERYL-3,4.ALPHA.-DI-O-SULPHONATO-.BETA.-D-GLUCOPYRANOSYL)OXY)-19-NORKAUR-16-EN-18-OATE |
|---|---|
| Topological Polar Surface Area | 272.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | 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 |
| Prediction Hob | 0.0 |
| Molecular Formula | C30H44K2O16S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IUCNQFHEWLYECJ-FNAJZLPOSA-L |
| Fcsp3 | 0.8666666666666667 |
| Logs | -0.039 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.299 |
| Compound Name | Atractyloside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 802.134 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 802.134 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 803.0 |
| Covalent Unit Count | 3.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C30H46O16S2.2K/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17, , /h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41), , /q, 2*+1/p-2/t16-,17-,18-,19-,20-,21+,23-,24+,25-,26+,28-,29-,30-, , /m1../s1 |
| Smiles | CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2C[C@H]([C@H]3CC[C@@]45C[C@@H](CC[C@H]4[C@@]3(C2)C)C(=C)[C@@H]5O)C(=O)O)CO)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[K+].[K+] |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients