Dataset

Boswellic acid, alpha

This MassBank record with Accession MSBNK-BS-BS003142 contains the MS2 mass spectrum of Boswellic acid, alpha with the InChIkey BZXULBWGROURAF-IKNLXHIFSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C30H48O3/c1-25(2)14-15-26(3)16-17-28(5)19(20(26)18-25)8-9-21-27(4)12-11-23(31)30(7,24(32)33)22(27)10-13-29(21,28)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21+,22+,23+,26+,27+,28+,29+,30+/m0/s1
SMILES C([C@@]12C(C([C@@]3(C(=C(C([C@@]4([H])[C@]3(C(C([C@]5([H])[C@@]4(C(C([C@]([H])([C@]5(C([H])([H])[H])C(=O)O[H])O[H])([H])[H])([H])[H])C([H])([H])[H])([H])[H])([H])[H])C([H])([H])[H])([H])[H])[H])[C@]1([H])C(C(C(C2([H])[H])([H])[H])(C([H])([H])[H])C([H])([H])[H])([H])[H])C([H])([H])[H])([H])[H])([H])[H])([H])([H])[H]
InChI Key BZXULBWGROURAF-IKNLXHIFSA-N
Molecular Formula C30H48O3
Exact Mass 456.360 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-BS-BS003142
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:34:29.943989
MetadataModified 2024-01-11T12:34:30.122070
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL395428 ChEMBL
30512541 eMolecules
SCHEMBL4379676 SureChEMBL
J12.038C Nikkaji
637234 PubChem
PD087229 ProbesDrugs
60028598 NMRShiftDB
HY-N0611 MedChemExpress
ZINC000015657693 ZINC
LMPR0106150027 LipidMaps
CB3390186 ChemicalBook
69023 Brenda
50237598 BindingDB
The data in this table is sourced from UniChem at EBI.