RefMet Compound Details
RefMet ID, RefMet name, exact mass and formula | ||
RefMet ID | RM0138816 | |
---|---|---|
RefMet name | Avermectin A2b | |
Systematic name | (1R,4S,4'S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-4',24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21-methoxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one | |
Synonyms | PubChem Synonyms | |
Exact mass | 890.502776 (neutral) | Calculate m/z:
View other RefMet entries with this exact (neutral) mass: +/- 0.05 amu +/- 0.1 amu +/- 0.2 amu +/- 0.5 amu |
Formula | C48H74O15 | View other entries in RefMet with this formula |
Molecular descriptors | ||
Molfile | 21291 (Download molfile/View MW Metabolite Database details) | |
InChI | InChI=1S/C48H74O15/c1-24(2)41-28(6)35(49)22-47(63-41)21-33-18-32(62-47)16-15-26(4)42(60-39-20-37(54-10)44(30(8)58-39)61-38-19-36(5 3-9)40(50)29(7)57-38)25(3)13-12-14-31-23-56-45-43(55-11)27(5)17-34(46(51)59-33)48(31,45)52/h12-15,17,24-25,28-30,32-45,49-50,52H,1 6,18-23H2,1-11H3/b13-12+,26-15+,31-14+/t25-,28-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-,45+,47-,48+/m0/s1 | |
InChIKey | QUTFLJHOCPQPEW-WUSILSRKSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
SMILES | CC(C)[C@@H]1[C@@H](C)[C@H](C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)/[C@H]([C@@H](C)/C=C/C=C/4\CO[C@@H]5[C@@H](C(=C[C@@H](C(=O)O3)[C@]45O)C)OC)O[C@H]3C[C@@H]([C@H]([C@H](C)O3)O[C@H]3C[C@@H]([C@H]([C@H](C)O3)O)OC)OC)O2)O1)O
Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
Chemical/Biochemical Classification | ||
Super Class | Polyketides | |
Main Class | Macrolides | |
Sub Class | Macrolides | |
Distribution of Avermectin A2b in NMDR studies | ||
Species | Plot Species distribution | |
Sample source | Plot Sample source(tissue) distribution | |
Platform | Platform (MS/NMR) used for detection | |
Chromatography | Chromatography methods used for detection | |
Studies | NMDR Studies reporting Avermectin A2b | |
External Links | ||
Pubchem CID | 11953975 | |
LIPID MAPS | LMPK04000019 | |
ChEBI ID | 29531 | |
KEGG ID | C11960 | |
Structural annotation level | ||
Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) |