BMRB

Biological Magnetic Resonance Data Bank


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

2-methylglutaric Acid

2-methylglutaric Acid bmse000654 - Data

2-methylglutaric Acid synonyms

(5-L-Glutamyl)-L-glutamate; 2-methylpentanedioic acid; alpha-Methylglutaric acid; 2-Methylglutaric acid; Pentanedioic acid, 2-methyl-

Wikipedia:

Graphical representations:

2-methylglutaric acid image

View large 3D structure

Molecular Formula: C6 H10 O4

Natural Isotopic Abundance Mass: 146.1412

Mono-Isotopic Molecular Masses:

  • C12N14: 146.0579088094
  • C13N14: 152.0780378362
  • C12N15: 146.0579088094
  • C13N15: 152.0780378362

InChI String: InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m1/s1

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

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
2-methylpentanedioic acid

PUBCHEM iupac TRADITIONAL NAME
2-methylglutaric acid

PubChem Substance (SID):   10530047   48414824   24847930
PubChem Compound (CID):   12046
KEGG: Compound ID   C05282
CAS Registry IDs:   18069-17-5
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 129860_ALDRICH   EPA DSSTox 21632   ChemBank NCIOpen2_003777   NIST Chemistry WebBook 3388308899   MMCD cq_02948   MDL MFCD00002661

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