Dataset

Chaetoglobosin A

This MassBank record with Accession MSBNK-AAFC-AC000083 contains the MS2 mass spectrum of Chaetoglobosin A with the InChIkey OUMWCYMRLMEZJH-VOXRAUTJSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C32H36N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24,27-29,33,37H,8,15H2,1-4H3,(H,34,38)/b10-7+,13-12+,18-14+/t17-,19-,22-,24-,27-,28+,29-,31+,32+/m0/s1
SMILES C[C@H]\1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C
InChI Key OUMWCYMRLMEZJH-VOXRAUTJSA-N
Molecular Formula C32H36N2O5
Exact Mass 528.262 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000083
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:21:53.684175
MetadataModified 2024-01-11T09:21:53.843666
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL472850 ChEMBL
10479331 eMolecules
HY-N6744 MedChemExpress
68798 ChEBI
MCULE-3611836443 Mcule
MTBLC68798 Metabolights
LMPK11000003 LipidMaps
DTXSID20891790 EPA CompTox Dashboard
ZINC000100064774 ZINC
15831130 PubChem: Thomson Pharma
6438437 PubChem
20172192 NMRShiftDB
CTOGBS CCDC
SCHEMBL33582 SureChEMBL
The data in this table is sourced from UniChem at EBI.