BMRB

Biological Magnetic Resonance Data Bank


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

I-Erythritol

I-Erythritol bmse000095 - Data bmst000092 - Theory

I-Erythritol synonyms

Erythrol (VAN); 1,2,3,4-Butanetetrol, (R*,S*)-; Erythrit; Paycite; Phycitol; meso-Erythritol; L-Erythritol; Erythrite; Erythritol; Phycite; Antierythrite

Wikipedia:

Graphical representations:

i-Erythritol image

View large 3D structure

Molecular Formula: C4 H10 O4

Natural Isotopic Abundance Mass: 122.1198000000

Mono-Isotopic Molecular Masses:

  • C12N14: 122.057908809
  • C13N14: 126.071328161
  • C12N15: 122.057908809
  • C13N15: 126.071328161

InChI String: InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+

isomeric and canonical SMILES: C(C(C(CO)O)O)O

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic
butane-1,2,3,4-tetrol

PubChem Substance (SID):   152169   3786
PubChem Compound (CID):   8998
KEGG: Compound ID   C00503
CAS Registry IDs:   10030-58-7   149-32-6   188346-77-2
PDB Chemical Component   DTL   MRY
Miscellaneous Databases and IDs:   CHEBI 17113   EINECS 205-737-3   CCRIS 7901   NSC 8099

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