Dataset

Milbemycin A4

This MassBank record with Accession MSBNK-Waters-WA000154 contains the MS2 mass spectrum of Milbemycin A4 with the InChIkey VOZIAWLUULBIPN-LRBNAKOISA-N.

Chemical Info

molecular Image
InChI InChI=1S/C32H46O7/c1-6-27-21(4)12-13-31(39-27)17-25-16-24(38-31)11-10-20(3)14-19(2)8-7-9-23-18-36-29-28(33)22(5)15-26(30(34)37-25)32(23,29)35/h7-10,15,19,21,24-29,33,35H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9+/t19-,21-,24+,25-,26-,27+,28+,29+,31+,32+/m0/s1
SMILES C(C14O)([H])(O5)C(O)C(=CC1(C(OC(C2)([H])CC(CC=C(C)CC(C)C=CC=C4C5)(OC(O3)2CCC(C)C3CC)[H])=O)[H])C
InChI Key VOZIAWLUULBIPN-LRBNAKOISA-N
Molecular Formula C32H46O7
Exact Mass 542.324 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-WA000154
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:50:07.670025
MetadataModified 2024-01-11T22:50:07.834028
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
14934791 PubChem: Thomson Pharma
9959038 PubChem
PD017878 ProbesDrugs
9BSH89E55Y FDA SRS
51596-11-3 ACToR
CB7359655 ChemicalBook
ZINC000100076918 ZINC
MTBLC39229 Metabolights
SCHEMBL4139203 SureChEMBL
DTXSID4052760 EPA CompTox Dashboard
WIQLAL CCDC
CHEMBL2272397 ChEMBL
J34.158D Nikkaji
39229 ChEBI
The data in this table is sourced from UniChem at EBI.