BMRB

Biological Magnetic Resonance Data Bank


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

Simulanol

Graphical representations:

Simulanol image

Molecular Formula: C21 H24 O7

Natural Isotopic Abundance Mass: 388.41106

Mono-Isotopic Molecular Masses:

  • C12N14: 388.1522031251
  • C13N14: 409.2226547189
  • C12N15: 388.1522031251
  • C13N15: 409.2226547189

InCHi String: InChI=1/C21H24O7/c1-25-16-9-13(10-17(26-2)19(16)24)20-15(11-23)14-7-12(5-4-6-22)8-18(27-3)21(14)28-20/h4-5,7-10,15,20,22-24H,6,11H2,1-3H3/b5-4+

Canonical and Isomeric SMILES: COC1=C(C(=CC(=C1)C3C(CO)C2=C(C(=CC(=C2)C=CCO)OC)O3)OC)O

Beilstein
Simulanol

PubChem Substance (SID):   111678084
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 3063
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.