Metabolite S-Adenosylhomocysteine
- Name
- S-Adenosylhomocysteine
- Description
- Not Available
- Structure
Structure for S-Adenosylhomocysteine
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 384.411
Monoisotopic: 384.12158847 - Chemical Formula
- C14H20N6O5S
- InChI Key
- ZJUKTBDSGOFHSH-WFMPWKQPSA-N
- InChI
- InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
- IUPAC Name
- (2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}sulfanyl)butanoic acid
- SMILES
- N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12)C(O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 209.9802499 predictedDarkChem Lite v0.1.0 [M-H]- 184.74873 predictedDeepCCS 1.0 (2019) [M-H]- 209.9802499 predictedDarkChem Lite v0.1.0 [M-H]- 184.74873 predictedDeepCCS 1.0 (2019) [M+H]+ 210.2092499 predictedDarkChem Lite v0.1.0 [M+H]+ 187.14429 predictedDeepCCS 1.0 (2019) [M+H]+ 210.2092499 predictedDarkChem Lite v0.1.0 [M+H]+ 187.14429 predictedDeepCCS 1.0 (2019) [M+Na]+ 209.5677499 predictedDarkChem Lite v0.1.0 [M+Na]+ 193.05681 predictedDeepCCS 1.0 (2019) [M+Na]+ 209.5677499 predictedDarkChem Lite v0.1.0 [M+Na]+ 193.05681 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0000939
- KEGG Compound
- C00021
- ChemSpider
- 388301
- BindingDB
- 50009672
- ChEBI
- 16680
- ChEMBL
- CHEMBL418052
- ZINC
- ZINC000004228232
- PDBe Ligand
- SAH
- Wikipedia
- S-Adenosyl-L-homocysteine
- Predicted Properties
Property Value Source Water Solubility 4.08 mg/mL ALOGPS logP -2.4 ALOGPS logP -4 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 1.81 Chemaxon pKa (Strongest Basic) 9.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 182.63 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 92.72 m3·mol-1 Chemaxon Polarizability 38.41 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon