Biological Magnetic Resonance Data Bank

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

Polygalacturonic Acid

Graphical representations:

Polygalacturonic acid image

View large 3D structure

Molecular Formula: C6 H10 O7

Natural Isotopic Abundance Mass: 194.1394000000

Mono-Isotopic Molecular Masses:

  • C12N14: 194.042652676
  • C13N14: 200.062781702
  • C12N15: 194.042652676
  • C13N15: 200.062781702

InChI String: InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1

isomeric SMILES: [C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O)C(=O)O)O)O

canonical SMILES: C1(C(C(OC(C1O)O)C(=O)O)O)O

(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

IUPAC traditional: IUPAC cas: IUPAC openeye
(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylic acid

IUPAC systematic
(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

PubChem Substance (SID):   85165039   3885810   3627
PubChem Compound (CID):   445929
KEGG: Compound ID   C00333
CAS Registry IDs:   25990-10-7   37331-21-8   9046-38-2
PDB Chemical Component   ADA
Miscellaneous Databases and IDs:   CHEBI 18024

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,