Dataset

Boswellic acid, alpha

This MassBank record with Accession MSBNK-BS-BS003141 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-BS003141
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:34:38.338185
MetadataModified 2025-02-09T08:49:58.751327
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL395428 ChEMBL
HY-N0611 MedChemExpress
LMPR0106150027 LipidMaps
J12.038C Nikkaji
50237598 BindingDB
69023 Brenda
CB3390186 ChemicalBook
ZINC000015657693 ZINC
SCHEMBL4379676 SureChEMBL
637234 PubChem
PD087229 ProbesDrugs
60028598 NMRShiftDB
30512541 eMolecules
The data in this table is sourced from UniChem at EBI.