BMRB

Biological Magnetic Resonance Data Bank


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

(S)-(-)-perillic acid

Graphical representations:

(S)-(-)-perillic acid image

Molecular Formula: C10 H14 O2

Natural Isotopic Abundance Mass: 166.21696

Mono-Isotopic Molecular Masses:

  • C12N14: 166.0993796936
  • C13N14: 176.1329280716
  • C12N15: 166.0993796936
  • C13N15: 176.1329280716

InCHi String: InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/t8-/m1/s1

canonical SMILES: CC(=C)C1CCC(=CC1)C(=O)O

isomeric SMILES: CC(=C)[C@H]1CCC(=CC1)C(=O)O

PUBCHEM iupac NAME: PUBCHEM iupac SYSTEMATIC NAME
(4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylic acid

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME
(4S)-4-isopropenylcyclohexene-1-carboxylic acid

PUBCHEM iupac CAS NAME
(4S)-4-isopropenyl-1-cyclohexenecarboxylic acid

PubChem Substance (SID):   111677835   11111656   57260178
PubChem Compound (CID):   2724160
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 218359_ALDRICH   MLSMR MLS002153221   ChemSpider 2006319   NCGC NCGC00015832-01   MMCD cq_08498   MDL MFCD00062539

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.