BMRB

Biological Magnetic Resonance Data Bank


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

Citrate

Graphical representations:

Citrate image

View large 3D structure

Molecular Formula: C6 H8 O7

Natural Isotopic Abundance Mass: 192.1235200000

Mono-Isotopic Molecular Masses:

  • C12N14: 192.027002611
  • C13N14: 198.047131638
  • C12N15: 192.027002611
  • C13N15: 198.047131638

InChI String: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

isomeric and canonical SMILES: C(C(=O)O)C(CC(=O)O)(C(=O)O)O

IUPAC: IUPAC systematic
2-hydroxypropane-1,2,3-tricarboxylic acid

IUPAC traditional: IUPAC cas: IUPAC openeye
citric acid

PubChem Substance (SID):   85164922   149469   3458
PubChem Compound (CID):   311
KEGG: Compound ID   C00158
CAS Registry IDs:   12262-73-6   245654-34-6   43136-35-2   77-92-9
PDB Chemical Component   CIT
Miscellaneous Databases and IDs:   CHEBI 30769   FEMA Number 2306   EINECS 201-069-1   Beilstein Handbook Reference 4-03-00-01272   HSDB 911   NSC 30279   CCRIS 3292   FEMA No. 2306

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