dipotassium
PubChem CID: 44575838
Connections displayed (default: 10).
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| Compound Synonyms | atractyloside, CHEMBL499815 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 272.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | IUCNQFHEWLYECJ-CXCSZTQTSA-L |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 10.0 |
| Heavy Atom Count | 50.0 |
| Compound Name | dipotassium, [(2R,3R,4R,5R,6R)-2-[[(1R,4R,5R,7R,9R,13R,15R)-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 Swissadme | 0.0 |
| Exact Mass | 802.134 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 802.134 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 803.0 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 3.0 |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | dipotassium, [(2R,3R,4R,5R,6R)-2-[[(1R,4R,5R,7R,9R,13R,15R)-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 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 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](CCC4[C@@]3(C2)C)C(=C)[C@H]5O)C(=O)O)CO)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[K+].[K+] |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H44K2O16S2 |
- 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