Dataset

Milbemycin A3

This MassBank record with Accession MSBNK-Waters-WA000150 contains the MS2 mass spectrum of Milbemycin A3 with the InChIkey ZLBGSRMUSVULIE-GSMJGMFJSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C31H44O7/c1-18-7-6-8-23-17-35-28-27(32)21(4)14-26(31(23,28)34)29(33)36-25-15-24(10-9-19(2)13-18)38-30(16-25)12-11-20(3)22(5)37-30/h6-9,14,18,20,22,24-28,32,34H,10-13,15-17H2,1-5H3/b7-6+,19-9+,23-8+/t18-,20-,22+,24+,25-,26-,27+,28+,30-,31+/m0/s1
SMILES C(C(O)43)(C5)=CC=CC(C)CC(=CCC(C2)(OC(C1)(CC2(OC(=O)C(C=C(C(O)C4(O5)[H])C)3[H])[H])OC(C)C(C1)C)[H])C
InChI Key ZLBGSRMUSVULIE-GSMJGMFJSA-N
Molecular Formula C31H44O7
Exact Mass 528.309 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000150
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:49:39.229496
MetadataModified 2024-01-11T22:49:39.397064
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL2272396 ChEMBL
J34.159B Nikkaji
SCHEMBL1685054 SureChEMBL
14787547 PubChem: Thomson Pharma
9828343 PubChem
51596-10-2 ACToR
PD017490 ProbesDrugs
C76Y8Z9GEX FDA SRS
DTXSID1058391 EPA CompTox Dashboard
CB4359654 ChemicalBook
ZINC000100076916 ZINC
MTBLC39228 Metabolights
C18557 KEGG Ligand
39228 ChEBI
The data in this table is sourced from UniChem at EBI.