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)-(-)-perillyl Alcohol

Graphical representations:

(s)-(-)-perillyl alcohol image

Molecular Formula: C10 H16 O

Natural Isotopic Abundance Mass: 152.23344

Mono-Isotopic Molecular Masses:

  • C12N14: 152.1201151357
  • C13N14: 162.1536635137
  • C12N15: 152.1201151357
  • C13N15: 162.1536635137

InCHi String: InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/s1

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

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

PUBCHEM iupac NAME: PUBCHEM iupac SYSTEMATIC NAME
[(4S)-4-prop-1-en-2-yl-1-cyclohexenyl]methanol

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
[(4S)-4-isopropenyl-1-cyclohexenyl]methanol

PubChem Substance (SID):   85165339   24701625   24887186
PubChem Compound (CID):   369312
KEGG: Compound ID   C02452
CAS Registry IDs:   536-59-4   18457-55-1
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 77311_FLUKA   ChEBI CHEBI:10782   ChemBank NCI60_013758   ChemSpider 327861   NMRShiftDB 20055161   DTP/NCI 641066   LipidMAPS LMPR01020028   ZINC ZINC03861538   MMCD cq_01514   MDL MFCD00062995

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.