BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Lignin_cw_compound_3009

Lignin_cw_compound_3009 synonyms

Unnamed

Wikipedia:

Graphical representations:

lignin_cw_compound_3009 image

Molecular Formula: C46 H50 O18

Natural Isotopic Abundance Mass: 890.8784

Mono-Isotopic Molecular Masses:

  • C12N14: 890.2997148028
  • C13N14: 936.4540373416
  • C12N15: 890.2997148028
  • C13N15: 936.4540373416

InCHi String: InChI=1S/C46H50O18/c1-25(47)57-23-41(63-37-17-13-11-15-35(37)53-7)43(59-27(3)49)31-19-33(45(61-29(5)51)39(21-31)55-9)34-20-32(22-40(56-10)46(34)62-30(6)52)44(60-28(4)50)42(24-58-26(2)48)64-38-18-14-12-16-36(38)54-8/h11-22,41-44H,23-24H2,1-10H3

Canonical and Isomeric SMILES: C(C(=O)OC(C(C(C1=C(C(=C(C(=C1[H])OC([H])([H])[H])OC(C([H])([H])[H])=O)C2=C(C(=C(C(=C2[H])C(C(C(OC(C([H])([H])[H])=O)([H])[H])(OC3=C(C(=C(C(=C3OC([H])([H])[H])[H])[H])[H])[H])[H])(OC(C([H])([H])[H])=O)[H])[H])OC([H])([H])[H])OC(C([H])([H])[H])=O)[H])(OC(C([H])([H])[H])=O)[H])(OC4=C(C(=C(C(=C4OC([H])([H])[H])[H])[H])[H])[H])[H])([H])[H])([H])([H])[H]

PubChem Substance (SID):   n/a
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 3009
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.