Emamectin B1a

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Systematic / IUPAC Name: Emamectin

ID: Reference1217

Other Names: (1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-2-Butanyl]-21',24'-dihydroxy-12'-{[(2R,4S,5S,6S)-4-methoxy-5-{[(2S,4S,5S,6S)-4-methoxy-6-methyl-5-(methylamino)tetrahydro-2H-pyran-2-yl]oxy}-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5,11',13',22'-tetra

Formula: C49H75NO13

Class: Endogenous Metabolites

Spectral Data

Emamectin B1a mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

View Mass Spectra

Available MS Data

Used Instruments Q Exactive Orbitrap
No. of Spectral Trees 5
No. of Spectra 375
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 10/17/2016 1:08:59 PM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,48+,49+/m0/s1
InChI Key CXEGAUYXQAKHKJ-NSBHKLITSA-N
Canonical SMILES CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)NC)OC)OC)C)C
CAS 119791412
Splash
Other Names (1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-2-Butanyl]-21',24'-dihydroxy-12'-{[(2R,4S,5S,6S)-4-methoxy-5-{[(2S,4S,5S,6S)-4-methoxy-6-methyl-5-(methylamino)tetrahydro-2H-pyran-2-yl]oxy}-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5,11',13',22'-tetra

In Other Databases

ChEBI CHEBI:39231
Wikipedia Emamectin
ChEMBL CHEMBL1907098
ChemSpider 16738622
PubChem 11549937