bmse010143 G-b-G-c-CA (acetate) at BMRB

G-b-G-c-CA (acetate)

Molecular Formula: C40 H44 O15
Natural Isotopic Abundance Mass: 764.76836
Mono-Isotopic Molecular Masses: C12N14: 764.2680207439; C13N14: 804.4022142559; C12N15: 764.2680207439; C13N15: 804.4022142559

G-b-G-c-CA (acetate)

InCHi String:
InChI=1/C40H44O15/c1-22(41)49-15-9-10-27-16-30-31(20-50-23(2)42)38(55-40(30)36(17-27)48-8)28-11-14-33(35(18-28)47-7)54-37(21-51-24(3)43)39(53-26(5)45)29-12-13-32(52-25(4)44)34(19-29)46-6/h9-14,16-19,31,37-39H,15,20-21H2,1-8H3/b10-9+

Canonical and Isomeric SMILES:
CC(=O)OCC=CC1=CC4=C(C(=C1)OC)OC(C2=CC(=C(C=C2)OC(COC(C)=O)C(C3=CC(=C(C=C3)OC(C)=O)OC)OC(C)=O)OC)C4COC(C)=O

Lignin abbreviation
G-b-G-c-CA (acetate)

PubChem Substance (SID):   111678013
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 216
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.