Dataset

Pygenic acid B a

This MassBank record with Accession MSBNK-BS-BS003165 contains the MS2 mass spectrum of Pygenic acid B a with the InChIkey JXSVIVRDWWRQRT-UMCOSQRYSA-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 [C@@H]1([C@H]([C@]([C@]2([C@](C1)([C@@]3([C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CC[C@H]([C@@H]5C)C)C(=O)O)[H])C)C)[H])C)[H])(C)CO)O)O
InChI Key JXSVIVRDWWRQRT-UMCOSQRYSA-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-BS003165
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:34:57.937984
MetadataModified 2024-01-11T12:34:58.104818
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
SCHEMBL4456330 SureChEMBL
CHEMBL4647779 ChEMBL
60026551 NMRShiftDB
104176605 PubChem: Thomson Pharma
12308659 PubChem
ZINC000096023675 ZINC
J156.720I Nikkaji
The data in this table is sourced from UniChem at EBI.