Dataset

Abietic acid; LC-APCI-QTOF; MS; POSITIVE

This MassBank record with Accession MSBNK-Washington_State_Univ-BML80662 contains the MS mass spectrum of Abietic acid with the InChIkey RSWGJHLUYNHPMX-ONCXSQPRSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
SMILES CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C
InChI Key RSWGJHLUYNHPMX-ONCXSQPRSA-N
Molecular Formula C20H30O2
Exact Mass 302.225 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML80662
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:28987 chebi
    LMPR0104050001 lipidmaps
    A9H rcsb_pdb
    CHEMBL71893 chembl
    28888 surechembl
    10569 pubchem
    V3DHX33184 fdasrs
    PD011897 probes_and_drugs
    YAWMOY CCDC
    147849 brenda
    169638 brenda
    191931 brenda
    3524 brenda
    1074345 bindingdb
    50075461 bindingdb
    50075858 bindingdb
    50076796 bindingdb
    50076987 bindingdb
    50576986 bindingdb
    51175520 bindingdb
    Molport-002-507-350 molport
    The data in this table is sourced from UniChem at EBI.