BMRB

Biological Magnetic Resonance Data Bank


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

Alpha-pinene-oxide

Graphical representations:

alpha-pinene-oxide image

View large 3D structure

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/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3/t6-,7-,8+,10-/m0/s1

canonical and isomeric SMILES: CC1(C2CC1C3(C(C2)O3)C)C

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
not available

PubChem Substance (SID):   85165275   5609415   24853058
PubChem Compound (CID):   91508
KEGG: Compound ID   n/a
CAS Registry IDs:   1686-14-2   74525-43-2
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 218308_ALDRICH   ChEBI CHEBI:29060   UM-BBD c0679   ChemSpider 82629   ChemDB 4163619   DTP/NCI 12148   NIST Chemistry WebBook 1696541297   NIST 1696541297   MMCD cq_01673   MDL MFCD00066955

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: 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