Dataset

(1R,2E,4R,7E,11E)-4-HYDROXYCEMBRA-2,7,11-TRIENE; EI-B; MS

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP010630 contains the MS mass spectrum of (1R,2E,4R,7E,11E)-4-HYDROXYCEMBRA-2,7,11-TRIENE with the InChIkey YAPXSYXFLHDPCK-NANKYBSHSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C20H34O/c1-16(2)19-12-11-18(4)9-6-8-17(3)10-7-14-20(5,21)15-13-19/h9-10,13,15-16,19,21H,6-8,11-12,14H2,1-5H3/b15-13+,17-10+,18-9+/t19-,20-/m1/s1
SMILES CC(C1)=C([H])CCC(C)(O)C([H])=C([H])C([H])(CCC(C)=C([H])C1)C(C)C
InChI Key YAPXSYXFLHDPCK-NANKYBSHSA-N
Molecular Formula C20H34O
Exact Mass 290.261 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fac_Eng_Univ_Tokyo-JP010630
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MetadataPublished 2016-01-19
Related Molecule
  • (1R,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    ZINC000118331107 ZINC
    15999657 PubChem: Thomson Pharma
    10946210 PubChem
    SCHEMBL2219379 SureChEMBL
    The data in this table is sourced from UniChem at EBI.