BMRB

Biological Magnetic Resonance Data Bank


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

16-hydroxyhexadecanoic Acid

Graphical representations:

16-hydroxyhexadecanoic acid image

View large 3D structure

Molecular Formula: C16 H32 O3

Natural Isotopic Abundance Mass: 272.42348

Mono-Isotopic Molecular Masses:

  • C12N14: 272.2351448935
  • C13N14: 288.2888222983
  • C12N15: 272.2351448935
  • C13N15: 288.2888222983

InChI String: InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)

canonical and isomeric SMILES: C(CCCCCCCC(=O)O)CCCCCCCO

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
16-hydroxyhexadecanoic acid

PUBCHEM iupac TRADITIONAL NAME
16-hydroxypalmitic acid

PubChem Substance (SID):   111677837   24850642   7850148
PubChem Compound (CID):   10466
KEGG: Compound ID   n/a
CAS Registry IDs:   506-13-8
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 177490_ALDRICH   ChEBI CHEBI:55328   EINECS 208-028-7   LipidMAPS LMFA01050051   ChemDB 5752896   ChemIDplus 000506138   NIST 2917536532   MMCD cq_10346   MDL MFCD00002750

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