BMRB

Biological Magnetic Resonance Data Bank


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

Suberic Acid

Suberic Acid bmse000378 - Data

Suberic synonyms

1,6-Hexanedicarboxylic acid; Cork acid; Suberic acid; Octanedioic acid Suberic acid; 1,8-Octanedioic acid; Carboxylic acids, di-, C4-11; Octanedioic acid; 1,8-octanedioic acid

Wikipedia:

Graphical representations:

suberic

View large 3D structure

Molecular Formula: C8H14O4

Natural Isotopic Abundance Mass: 174.19436

Mono-Isotopic Molecular Masses:

  • C12N14: 174.0892089378
  • C13N14: 182.1160476402
  • C12N15: 174.0892089378
  • C13N15: 182.1160476402

InChI string: InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)

PubChem Compound (CID): 10457
CAS Registry number: 68937-72-4 505-48-6
Sigma-Aldrich: S5200_ALDRICH
ChemIDplus: 068937724
ChemSpider: 13886586
EINECS: 273-084-1
CambridgeSoft Corporation: 9142
EPA DSSTox: 1644
LipidMAPS: LMFA01170001
KEGG Compound ID: C08278
ChemDB: 3969341
NIST Chemistry WebBook: 2656833160
MMCD: cq_04971
MDL: MFCD00004428

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, https://www.nature.com/articles/sdata201773)