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Biological Magnetic Resonance Data Bank


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

H-b-G-AcO

H-b-G-AcO bmse010435 - Data

H-b-G-AcO synonyms

H-b?G

Wikipedia:

Graphical representations:

H-b-G-AcO image

View large 3D structure

Molecular Formula: C23 H26 O8

Natural Isotopic Abundance Mass: 430.44774

Mono-Isotopic Molecular Masses:

  • C12N14: 430.1627678114
  • C13N14: 453.2399290808
  • C12N15: 430.1627678114
  • C13N15: 453.2399290808

InChI String: InChI=1S/C23H26O8/c1-14-6-11-20(21(12-14)27-5)31-22(13-28-15(2)24)23(30-17(4)26)18-7-9-19(10-8-18)29-16(3)25/h6-12,22-23H,13H2,1-5H3/t22-,23-/m0/s1

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

Beilstein
H-b?G

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 238
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773