bmse010160 S-b-G-b1-G at BMRB

S-b-G-b1-G
bmse010160 - data

S-b-G-b1-G

Molecular Formula: C40 H46 O17
Natural Isotopic Abundance Mass: 798.78304
Mono-Isotopic Molecular Masses: C12N14: 798.2735000523; C13N14: 838.4076935643; C12N15: 798.2735000523; C13N15: 838.4076935643

S-b-G-b1-G

InCHi String:
InChI=1/C40H46O17/c1-21(41)51-19-30(27-11-13-31(53-23(3)43)33(15-27)47-7)38(54-24(4)44)28-12-14-32(34(16-28)48-8)57-37(20-52-22(2)42)39(55-25(5)45)29-17-35(49-9)40(56-26(6)46)36(18-29)50-10/h11-18,30,37-39H,19-20H2,1-10H3

Canonical and Isomeric SMILES:
CC(=O)OCC(C1=CC(=C(C=C1)OC(C)=O)OC)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

Lignin abbreviation
S-b-G-b1-G

PubChem Substance (SID):   111678028
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 235
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.