Biological Magnetic Resonance Data Bank

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S-b-G-5,5-G-b-S (A = CH2)

S-b-G-5,5-G-b-S (A = CH2) synonyms

S-b-G-5,5-G-b-S (A = CH2)


Graphical representations:

S-b-G-5,5-G-b-S (A = CH2) image

View large 3D structure

Molecular Formula: C44 H50 O16

Natural Isotopic Abundance Mass: 834.8582

Mono-Isotopic Molecular Masses:

  • C12N14: 834.3098855586
  • C13N14: 878.4574984218
  • C12N15: 834.3098855586
  • C13N15: 878.4574984218

InChI String: InChI=1S/C44H50O16/c1-25(45)55-23-31(59-43-35(49-5)13-11-14-36(43)50-6)17-29-19-33(41(57-27(3)47)39(21-29)53-9)34-20-30(22-40(54-10)42(34)58-28(4)48)18-32(24-56-26(2)46)60-44-37(51-7)15-12-16-38(44)52-8/h11-16,19-22,31-32H,17-18,23-24H2,1-10H3/t31-,32-/m0/s1

Canonical and Isomeric SMILES: CC(=O)OCC(CC1=CC(=C(C(=C1)OC)OC(C)=O)C2=C(C(=CC(=C2)CC(COC(C)=O)OC3=C(C=CC=C3OC)OC)OC)OC(C)=O)OC4=C(C=CC=C4OC)OC

Lignin abbreviation
S-b-G-5,5-G-b-S (A = CH2)

PubChem Substance (SID):   111678019
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 224
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,