Dataset

Penitrem A

This MassBank record with Accession MSBNK-AAFC-AC000502 contains the MS2 mass spectrum of Penitrem A with the InChIkey JDUWHZOLEDOQSR-JKPSMKLGSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C37H44ClNO6/c1-15(2)28-27(40)31-37(45-31)23(43-28)9-10-33(6)34(7)18(8-11-35(33,37)41)29-25-24-21(39-30(25)34)14-20(38)17-12-16(3)19-13-22(32(4,5)44-29)36(19,42)26(17)24/h14,18-19,22-23,27-29,31,39-42H,1,3,8-13H2,2,4-7H3/t18-,19+,22+,23-,27-,28+,29-,31+,33+,34+,35-,36+,37-/m0/s1
SMILES CC(=C)[C@@H]1[C@@H]([C@@H]2[C@@]3(O2)[C@@H](O1)CC[C@]4([C@]3(CC[C@@H]5[C@@]4(C6=C7[C@H]5OC([C@H]8C[C@H]9[C@@]8(C1=C7C(=CC(=C1CC9=C)Cl)N6)O)(C)C)C)O)C)O
InChI Key JDUWHZOLEDOQSR-JKPSMKLGSA-N
Molecular Formula C37H44ClNO6
Exact Mass 633.286 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-AC000502
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T08:44:04.592511
MetadataModified 2024-01-11T09:22:09.196006
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
J441.142K Nikkaji
HY-N6776 MedChemExpress
SCHEMBL353317 SureChEMBL
176948 ChEBI
CHEMBL2374089 ChEMBL
CB4155421 ChemicalBook
1935271 eMolecules
LSM-2058 LINCS
PD040509 ProbesDrugs
29534509 eMolecules
MolPort-016-580-888 MolPort
ZINC000067902768 ZINC
244AU85PR7 FDA SRS
DTXSID00320093 EPA CompTox Dashboard
MCULE-9941541591 Mcule
6610243 PubChem
The data in this table is sourced from UniChem at EBI.