BMRB

Biological Magnetic Resonance Data Bank


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

Valeric acid

Graphical representations:

Valeric acid image

Molecular Formula: C5 H10 O2

Natural Isotopic Abundance Mass: 102.1317

Mono-Isotopic Molecular Masses:

  • C12N14: 102.0680795652
  • C13N14: 107.0848537542
  • C12N15: 102.0680795652
  • C13N15: 107.0848537542

InCHi String: InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)

canonical and isomeric SMILES: CCCCC(=O)O

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
pentanoic acid

PUBCHEM iupac TRADITIONAL NAME
valeric acid

PubChem Substance (SID):   85165144   29211057   24886773
PubChem Compound (CID):   7991
KEGG: Compound ID   C00803
CAS Registry IDs:   12124-87-7   109-52-4   556-38-7   42739-38-8   70268-41-6   6106-41-8   19455-21-1
PDB Chemical Component   LEA   PEI
Miscellaneous Databases and IDs:   Sigma-Aldrich 75054_FLUKA   ChEBI CHEBI:17418   HSDB 5390   FEMA No. 3101   ChemIDplus 000109524   ChemSpider 11282289   EINECS 203-677-2   NMRShiftDB 8237   EPA DSSTox 1655   LipidMAPS LMFA01010005   ZINC ZINC05955167   SMID SHF   DrugBank EXPT02547   Beilstein Handbook Reference 4-02-00-00868   ChemDB 3969352   NIST Chemistry WebBook 122901859

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.