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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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Syringic Acid Methyl Ester
Syringic Acid Methyl Ester synonyms
Syringic acid methyl ester; methyl (4-hydroxy-3,5-dimethoxy)benzoate
Molecular Formula: C10 H12 O5
Natural Isotopic Abundance Mass: 212.19928
Mono-Isotopic Molecular Masses:
- C12N14: 212.0684734957
- C13N14: 222.1020218737
- C12N15: 212.0684734957
- C13N15: 222.1020218737
InChI String: InChI=1S/C10H12O5/c1-13-7-4-6(10(12)15-3)5-8(14-2)9(7)11/h4-5,11H,1-3H3
Canonical and Isomeric SMILES: COC1=C(C(=CC(=C1)C(=O)OC)OC)O
Beilstein
Syringic acid methyl ester
PubChem Compound (CID): n/a
KEGG: Compound ID n/a
CAS Registry IDs: n/a
PDB Chemical Component SYR
NMR Lignin Database 64
Miscellaneous Databases and IDs: n/a
Reference data were obtained primarily from the PubChem database.
Three dimensional molecular rendering uses Jmol.
Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773