Dataset

Pygenic acid A a

This MassBank record with Accession MSBNK-BS-BS003200 contains the MS2 mass spectrum of Pygenic acid A a with the InChIkey HFGSQOYIOKBQOW-RFMFWNHYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24-,27+,28-,29-,30+/m1/s1
SMILES C([C@]1([H])C(C([C@@]2(C(C([C@@]3(C(=C(C([C@@]4([H])[C@]3(C(C([C@]5([H])[C@@]4(C([C@]([H])([C@]([H])(C5(C([H])([H])[H])C([H])([H])[H])O[H])O[H])([H])[H])C([H])([H])[H])([H])[H])([H])[H])C([H])([H])[H])([H])[H])[H])[C@]2([H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H])([H])[H])([H])[H])C(=O)O[H])([H])[H])([H])[H])([H])([H])[H]
InChI Key HFGSQOYIOKBQOW-RFMFWNHYSA-N
Molecular Formula C30H48O4
Exact Mass 472.355 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-BS003200
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:33:17.941873
MetadataModified 2024-01-11T12:33:18.113843
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL237535 ChEMBL
60023027 NMRShiftDB
SCHEMBL4962201 SureChEMBL
15917998 PubChem
22665 Brenda
MolPort-028-599-905 MolPort
CB0947158 ChemicalBook
ZINC000014980289 ZINC
HY-N1823 MedChemExpress
J89.685C Nikkaji
The data in this table is sourced from UniChem at EBI.