bmse010111 G-b-S-r-S (acetate) at BMRB

G-b-S-r-S (acetate)

Molecular Formula: C40 H46 O16
Natural Isotopic Abundance Mass: 782.78364
Mono-Isotopic Molecular Masses: C12N14: 782.2785854302; C13N14: 822.4127789422; C12N15: 782.2785854302; C13N15: 822.4127789422

G-b-S-r-S (acetate)

InCHi String:
InChI=1/C40H46O16/c1-20(41)50-19-35(38(54-22(3)43)24-10-11-29(53-21(2)42)30(12-24)45-5)56-40-33(48-8)15-26(16-34(40)49-9)37-28-18-51-36(27(28)17-52-37)25-13-31(46-6)39(55-23(4)44)32(14-25)47-7/h10-16,27-28,35-38H,17-19H2,1-9H3

Canonical and Isomeric SMILES:
CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC(C)=O)OC2=C(C=C(C=C2OC)C5C4COC(C3=CC(=C(C(=C3)OC)OC(C)=O)OC)C4CO5)OC

Lignin abbreviation
G-b-S-r-S (acetate)

PubChem Substance (SID):   111677993
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 184
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.