Dataset

Verruculogen

This MassBank record with Accession MSBNK-AAFC-AC000752 contains the MS2 mass spectrum of Verruculogen with the InChIkey LRXYHMMJJCTUMY-GWXUGYLUSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C27H33N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-20,23,31,34H,6-7,10,13H2,1-5H3/t17-,19-,20+,23-,27+/m0/s1
SMILES CC(=C[C@@H]1N2C3=C(C=CC(=C3)OC)C4=C2[C@H](CC(OO1)(C)C)N5C(=O)[C@@H]6CCCN6C(=O)[C@@]5([C@H]4O)O)C
InChI Key LRXYHMMJJCTUMY-GWXUGYLUSA-N
Molecular Formula C27H33N3O7
Exact Mass 511.232 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-AC000752
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:22:00.147148
MetadataModified 2024-01-11T09:22:00.360501
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
72765 ChEBI
PD018668 ProbesDrugs
8H5 PDBe
13887805 PubChem
72765 Rhea
CHEMBL551369 ChEMBL
DTXSID30894030 EPA CompTox Dashboard
ZINC000085564414 ZINC
CB0294003 ChemicalBook
20172624 NMRShiftDB
J228.044B Nikkaji
J1.270.297C Nikkaji
RISDIH CCDC
MTBLC72765 Metabolights
The data in this table is sourced from UniChem at EBI.