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)-(-)-perillaldehyde

Graphical representations:

(S)-(-)-perillaldehyde image

Molecular Formula: C10 H14 O

Natural Isotopic Abundance Mass: 150.21756

Mono-Isotopic Molecular Masses:

  • C12N14: 150.1044650715
  • C13N14: 160.1380134495
  • C12N15: 150.1044650715
  • C13N15: 160.1380134495

InCHi String:

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

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

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

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

PUBCHEM iupac CAS NAME
(4S)-4-isopropenyl-1-cyclohexenecarboxaldehyde

PubChem Substance (SID):   111677777   8004060   30082395
PubChem Compound (CID):   2724159
KEGG: Compound ID   n/a
CAS Registry IDs:   18031-40-8
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 218294_ALDRICH   ChemSpider 2006318   NMRShiftDB 20055163   ZINC ZINC01529472   MMCD cq_01583   MDL MFCD00001543

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.