Molecule
![Molecular Image]()
Emamectin B1a; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
Emamectin B1a; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Emamectin B1a; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Emamectin B1a; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Emamectin B1a; LC-ESI-QTOF; MS2; CE: Ramp 33.6-50.5 eV; R=35000; [M+H]+
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-4-methoxy-5-[(2S,4S,5S,6S)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
Chemical Information
| 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 |
|---|---|
| SMILES | CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](NC)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C=C[C@@H]1C |
| InChI Key | CXEGAUYXQAKHKJ-NSBHKLITSA-N |
| Exact Mass | 885.524 g/mol |
5 Related Dataset(s)
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Metadata Information
| Field | Value |
|---|---|
| NFDI4Chem Molecule ID | nfdi4chem-mol79733 |
| Source | |
| Alternate Name |
| Field | Value |
|---|---|
| No additional information available for this Dataset. | |
| Data-Source Molecule ID | Data-Source |
|---|---|
| CHEBI:39231 | chebi |
| CHEMBL1907098 | chembl |
| 229406 | surechembl |
| PD156416 | probes_and_drugs |
| DTXSID301045898 | comptox |
| The data in this table is sourced from UniChem at EBI. | |