Metabolomics Structure Database
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| MW REGNO: | 37621 |
| Common Name: | Phosphoadenosine phosphosulfate |
| Systematic Name: | [({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]sulfonic acid |
| Synonyms: | [PubChem Synonyms] |
| Exact Mass: | |
| Formula: | C10H15N5O13P2S |
| InChIKey: | GACDQMDRPRGCTN-KQYNXXCUSA-N |
| ClassyFire superclass: | Nucleosides, nucleotides, and analogues [C0000289] |
| ClassyFire class: | Purine nucleotides [C0001506] |
| ClassyFire subclass: | Purine ribonucleotides [C0001544] |
| ClassyFire direct parent: | Purine ribonucleoside 3',5'-bisphosphates [C0002209] |
| SMILES: | C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)OP(=O)(O)O)OP(=O)(O)OS(=O)(=O)O |
| Studies: | - |
Select appropriate tab below to view additional details:
Calculated physicochemical properties (?):
| Heavy Atoms: | 31 |
| Rings: | 3 |
| Aromatic Rings: | 2 |
| Rotatable Bonds: | 8 |
| van der Waals Molecular volume: | 339.56 Å3 molecule-1 |
| Toplogical Polar Sufrace Area: | 278.04 Å2 molecule-1 |
| Hydrogen Bond Donors: | 6 |
| Hydrogen Bond Acceptors: | 17 |
| logP: | 0.99 |
| Molar Refractivity: | 96.50 |
| Fraction sp3 Carbons: | 0.50 |
| sp3 Carbons: | 5 |
References
LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200 ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y
