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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DL-2-Aminocaprylic Acid

Graphical representations:

DL-2-Aminocaprylic acid image

View large 3D structure

Molecular Formula: C8 H17 N O2

Natural Isotopic Abundance Mass: 159.22608

Mono-Isotopic Molecular Masses:

  • C12N14: 159.1259287951
  • C13N14: 167.1527674975
  • C12N15: 160.1229636883
  • C13N15: 168.1498023907

InChI String: InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)/t7-/m1/s1

canonical and isomeric SMILES: CCCCCCC(C(=O)O)N

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
2-aminooctanoic acid

PUBCHEM iupac TRADITIONAL NAME
2-aminocaprylic acid

PUBCHEM iupac SYSTEMATIC NAME
2-azanyloctanoic acid

PubChem Substance (SID):   126596867   24853027   85291379
PubChem Compound (CID):   69522
KEGG: Compound ID   n/a
CAS Registry IDs:   644-90-6   2187-07-7
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 644-90-6   MDL number MFCD00008102   EC Number 211-424-2   Sigma-Aldrich 217700_ALDRICH   EINECS 211-424-2   LipidMAPS LMFA01100056   ChemDB 6680153   ChemIDplus 000644906   NIST Chemistry WebBook 2226804492

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