BMRB

Biological Magnetic Resonance Data Bank


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

G-b-S-OH

G-b-S-OH bmse010438 - Data

G-b-S-OH synonyms

G-b-S-OH; G-b-S

Wikipedia:

Graphical representations:

G-b-S-OH image

View large 3D structure

Molecular Formula: C H O

Natural Isotopic Abundance Mass: 15.9994

Mono-Isotopic Molecular Masses:

  • C12N14: 15.9949146221
  • C13N14: 15.9949146221
  • C12N15: 15.9949146221
  • C13N15: 15.9949146221

InChI String: InChI=1/C19H24O7/c1-11-7-15(24-3)19(16(8-11)25-4)26-17(10-20)18(22)12-5-6-13(21)14(9-12)23-2/h5-9,17-18,20-22H,10H2,1-4H3

Canonical and Isomeric SMILES: CC1=CC(=C(C(=C1)OC)OC(CO)C(C2=CC(=C(C=C2)O)OC)O)OC

Beilstein
G-b-S

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 242
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