Biological Magnetic Resonance Data Bank

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

3-methyladipic Acid

3_methyladipic_acid synonyms

(+)-3-Methylhexanedioic acid; (R)-(+)-3-Methyladipic acid


Graphical representations:


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Molecular Formula: C7H12O4

Natural Isotopic Abundance Mass: 160.16778

Mono-Isotopic Molecular Masses:

  • C12N14: 160.0735588736
  • C13N14: 167.0970427382
  • C12N15: 160.0735588736
  • C13N15: 167.0970427382

InChI string: InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/t5-/m1/s1

PubChem Compound (CID): 2723701
Sigma-Aldrich: M27387_ALDRICH
ChemSpider: 2005900
KEGG Compound ID: M27387_ALDRICH
MMCD: cq_10685
MDL: MFCD00063200

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (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,