Dataset

Pygenic acid B b

This MassBank record with Accession MSBNK-BS-BS003146 contains the MS2 mass spectrum of Pygenic acid B b with the InChIkey JXSVIVRDWWRQRT-VULHWTOISA-N.

Chemical Info

molecular Image
InChI InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20?,21?,22-,23+,24?,26+,27?,28-,29-,30+/m1/s1
SMILES O(C(=O)[C@]12C(C([C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])C3=C(C([C@]4([H])[C@@]5(C([H])([H])[H])C([C@@]([H])(O[H])[C@@]([H])(O[H])[C@](C([H])([H])[H])(C(O[H])([H])[H])[C@]5([H])C(C([C@@]4(C([H])([H])[H])[C@]3(C([H])([H])[H])C(C2([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])[H])([H])[H])([H])[H])[H]
InChI Key JXSVIVRDWWRQRT-VULHWTOISA-N
Molecular Formula C30H48O5
Exact Mass 488.350 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-BS003146
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:33:44.576772
MetadataModified 2024-01-11T12:33:44.748018
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
52982847 PubChem
The data in this table is sourced from UniChem at EBI.