Met006820: SC-58125
Metabolite Information
Name
SC-58125
IUPAC Name
5-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
Molecular Formula
C17H12F4N2O2S
Molecular Weight
384.3
Exact Mass
384.0555615
SMILES
CS(=O)(=O)C1=CC=C(C=C1)N2C(=CC(=N2)C(F)(F)F)C3=CC=C(C=C3)F
InChIKey
JHBIMJKLBUMNAU-UHFFFAOYSA-N
InChI
InChI=1S/C17H12F4N2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
Other Databases Link
Structure
2D Structure
3D Structure
Classification
(data sourced from ClassyFire)
Kingdom:
Organic compounds
Superclass:
Organoheterocyclic compounds
Class:
Azoles
Subclass:
Pyrazoles
Crops containing this metabolite
asparagus
blueberry
broccoli
carrot
cauliflower
citrus
fig
garlic
ginger
grape
kiwifruit
lettuce
muskmelon
parsley
peach
pineapple
potato
spinach
tomato
yam
blueberry
broccoli
carrot
cauliflower
citrus
fig
garlic
ginger
grape
kiwifruit
lettuce
muskmelon
parsley
peach
pineapple
potato
spinach
tomato
yam
Metabolite Spectrum Accession Label
ASP00366n
BLU00431n
BLU00502n
BLU00504n
BROC00366n
BROC00797n
CAR00064n
CAU00205n
CAU00465n
CIT00705n
FIG00362n
GAR00496n
GIN00671n
GIN00968n
GRA00106n
KIW00256n
LET00425n
MUS00173n
MUS00268n
MUS00346n
PAR00878n
PEACH00259n
PEACH00438n
PIN00186n
POT00045n
POT00211n
SPI00244n
SPI00790n
TOM00566n
YAM00003n
YAM00042n
YAM00242n
BLU00431n
BLU00502n
BLU00504n
BROC00366n
BROC00797n
CAR00064n
CAU00205n
CAU00465n
CIT00705n
FIG00362n
GAR00496n
GIN00671n
GIN00968n
GRA00106n
KIW00256n
LET00425n
MUS00173n
MUS00268n
MUS00346n
PAR00878n
PEACH00259n
PEACH00438n
PIN00186n
POT00045n
POT00211n
SPI00244n
SPI00790n
TOM00566n
YAM00003n
YAM00042n
YAM00242n