BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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S-b-S-OH

S-b-S-OH synonyms

S-b-S-OH

Wikipedia:

Graphical representations:

S-b-S-OH image

View large 3D structure

Molecular Formula: C20 H26 O8

Natural Isotopic Abundance Mass: 394.41564

Mono-Isotopic Molecular Masses:

  • C12N14: 394.1627678114
  • C13N14: 414.2298645674
  • C12N15: 394.1627678114
  • C13N15: 414.2298645674

InChI String: InChI=1S/C20H26O8/c1-11-6-15(26-4)20(16(7-11)27-5)28-17(10-21)18(22)12-8-13(24-2)19(23)14(9-12)25-3/h6-9,17-18,21-23H,10H2,1-5H3/t17-,18-/m1/s1

Canonical and Isomeric SMILES: CC1=CC(=C(C(=C1)OC)OC(CO)C(C2=CC(=C(C(=C2)OC)O)OC)O)OC

Beilstein
S-b-S-OH

PubChem Substance (SID):   n/a
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 243
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