BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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3-methyladipic acid

3-methyladipic acid synonyms

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

Wikipedia:

Graphical representations:

3-methyladipic acid image

Molecular Formula: C7 H12 O4

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

canonical SMILES: CC(CCC(=O)O)CC(=O)O

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

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
(3R)-3-methylhexanedioic acid

PUBCHEM iupac TRADITIONAL NAME
(3R)-3-methyladipic acid

PubChem Substance (SID):   111677762   30082025   24896759
PubChem Compound (CID):   2723701
KEGG: Compound ID   M27387_ALDRICH
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich M27387_ALDRICH   ChemSpider 2005900   MMCD cq_10685   MDL MFCD00063200

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.