bmse010173 S-b(t)-G-b(e)-S5 at BMRB

S-b(t)-G-b(e)-S5

Molecular Formula: C40 H48 O17
Natural Isotopic Abundance Mass: 800.79892
Mono-Isotopic Molecular Masses: C12N14: 800.2891501165; C13N14: 840.4233436285; C12N15: 800.2891501165; C13N15: 840.4233436285

S-b(t)-G-b(e)-S5

InCHi String:
InChI=1/C40H48O17/c1-21-14-31(47-8)40(32(15-21)48-9)57-36(20-52-23(3)42)37(53-24(4)43)27-12-13-29(30(16-27)46-7)56-35(19-51-22(2)41)38(54-25(5)44)28-17-33(49-10)39(55-26(6)45)34(18-28)50-11/h12-18,35-38H,19-20H2,1-11H3

Canonical and Isomeric SMILES:
CC1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC(COC(C)=O)C(C3=CC(=C(C(=C3)OC)OC(C)=O)OC)OC(C)=O)OC)OC(C)=O)OC

Lignin abbreviation
S-b(t)-G-b(e)-S5

PubChem Substance (SID):   111678033
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 261
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.