Dataset

MCLR

This MassBank record with Accession MSBNK-Eawag-EQ299252 contains the MS2 mass spectrum of MCLR with the InChIkey ZYZCGGRZINLQBL-GWRQVWKTSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
SMILES CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@@H]2NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]2C)C(O)=O)C(O)=O
InChI Key ZYZCGGRZINLQBL-GWRQVWKTSA-N
Molecular Formula C49H74N10O12
Exact Mass 994.549 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-Eawag-EQ299252
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T13:26:34.541987
MetadataModified 2025-02-09T09:57:29.405017
MetadataPublished 2020-02-03
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CB9463679 ChemicalBook
4735 Guide to Pharmacology
50061067 BindingDB
J356.013I Nikkaji
C05371 KEGG Ligand
6925 ChEBI
CHEMBL444092 ChEMBL
MTBLC6925 Metabolights
ZINC000169715525 ZINC
5678 Brenda
EQ8332842Y FDA SRS
445434 PubChem
PD020595 ProbesDrugs
70003758 NMRShiftDB
46387103 PubChem: Thomson Pharma
26754757 eMolecules
The data in this table is sourced from UniChem at EBI.