bmse010121 G-b-S-r-S-b-G at BMRB

G-b-S-r-S-b-G

Molecular Formula: C42 H50 O16
Natural Isotopic Abundance Mass: 810.8368
Mono-Isotopic Molecular Masses: C12N14: 810.3098855586; C13N14: 852.4507887462; C12N15: 810.3098855586; C13N15: 852.4507887462

G-b-S-r-S-b-G

InCHi String:
InChI=1/C42H50O16/c1-49-29-11-21(7-9-27(29)45)37(47)35(17-43)57-41-31(51-3)13-23(14-32(41)52-4)39-25-19-56-40(26(25)20-55-39)24-15-33(53-5)42(34(16-24)54-6)58-36(18-44)38(48)22-8-10-28(46)30(12-22)50-2/h7-16,25-26,35-40,43-48H,17-20H2,1-6H3

Canonical and Isomeric SMILES:
COC1=C(C=CC(=C1)C(C(CO)OC2=C(C=C(C=C2OC)C6C5COC(C3=CC(=C(C(=C3)OC)OC(CO)C(C4=CC(=C(C=C4)O)OC)O)OC)C5CO6)OC)O)O

Lignin abbreviation
G-b-S-r-S-b-G

PubChem Substance (SID):   111678000
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 194
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.