Met005693: Scopolin
Metabolite Information
Name
Scopolin
IUPAC Name
6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Molecular Formula
C16H18O9
Molecular Weight
354.31
Exact Mass
354.0950822
SMILES
COC1=C(C=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O
InChIKey
SGTCGCCQZOUMJJ-YMILTQATSA-N
InChI
InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1
Other Databases Link
Structure
2D Structure
3D Structure
Classification
(data sourced from ClassyFire)
Kingdom:
Organic compounds
Superclass:
Phenylpropanoids and polyketides
Class:
Coumarins and derivatives
Subclass:
Coumarin glycosides
Crops containing this metabolite
cassava
asparagus
blueberry
broccoli
cabbage
carrot
cauliflower
eggplant
fig
kiwifruit
lettuce
loquat
parsley
peach
pear
perilla
potato
tomato
asparagus
blueberry
broccoli
cabbage
carrot
cauliflower
eggplant
fig
kiwifruit
lettuce
loquat
parsley
peach
pear
perilla
potato
tomato
Metabolite Spectrum Accession Label
ASP00043p
ASP00152n
ASP00168p
BLU00048n
BLU00186n
BLU00227n
BLU00269n
BLU00346n
BLU00448n
BLU00500p
BLU00520n
BLU00542p
BLU00600n
BROC00048n
BROC00077n
BROC00159n
BROC00197n
BROC00204n
BROC00227n
BROC00309n
BROC00311n
BROC00337n
BROC00376n
BROC00391n
BROC00477n
BROC00507p
BROC00510n
BROC00539n
BROC00688n
BROC00722n
CAB00005n
CAB00058n
CAB00078n
CAB00170n
CAB00286n
CAR00063n
CAR00106p
CAR00117n
CAR00404p
CAR00433n
CAU00228n
CAU00419n
CAU00426n
CAU00456n
EGG00094n
EGG00165n
EGG00314p
EGG00389n
EGG00462p
EGG00464n
EGG00498n
EGG00554n
EGG00571p
EGG00623n
EGG00629n
EGG00665n
EGG00698n
EGG00736n
EGG00766p
FIG00089p
KIW00298p
KIW00481n
LET00009n
LET00044n
LET00085n
LET00107n
LET00228n
LET00252n
LET00300p
LET00462n
LET00506p
LET00521p
LET00571p
LOQ00070n
LOQ00071p
LOQ00238p
LOQ00244n
LOQ00281n
PAR00101p
PAR00505n
PAR01289n
PEACH00001n
PEACH00091n
PEACH00130n
PEACH00215n
PEACH00229n
PEACH00247p
PEACH00252n
PEACH00285p
PEACH00286n
PEACH00315p
PEACH00326n
PEACH00346n
PEACH00392n
PEACH00398n
PEACH00399n
PEACH00429n
PEACH00441n
PEACH00444n
PEACH00492p
PEACH00544n
PEACH00584n
PEAR00040n
PEAR00126p
PEAR00179n
PEAR00184n
PEAR00213n
PEAR00216n
PEAR00221n
PEAR00273n
PEAR00275n
PEAR00278n
PEAR00282n
PEAR00292n
PEAR00298n
PER00174n
PER00480p
PER00505n
PER00555n
PER00795n
POT00031n
POT00065n
POT00066n
POT00070n
POT00106n
POT00130n
POT00141n
POT00175n
POT00261n
POT00313n
POT00405n
POT00473n
POT00529n
POT00532n
POT00537n
TOM00074n
TOM00120n
TOM00149n
TOM00208n
TOM00343n
TOM00532n
TOM00544p
TOM00631n
TOM00667n
TOM00669p
TOM00719p
CA01114p
CA01115p
ASP00152n
ASP00168p
BLU00048n
BLU00186n
BLU00227n
BLU00269n
BLU00346n
BLU00448n
BLU00500p
BLU00520n
BLU00542p
BLU00600n
BROC00048n
BROC00077n
BROC00159n
BROC00197n
BROC00204n
BROC00227n
BROC00309n
BROC00311n
BROC00337n
BROC00376n
BROC00391n
BROC00477n
BROC00507p
BROC00510n
BROC00539n
BROC00688n
BROC00722n
CAB00005n
CAB00058n
CAB00078n
CAB00170n
CAB00286n
CAR00063n
CAR00106p
CAR00117n
CAR00404p
CAR00433n
CAU00228n
CAU00419n
CAU00426n
CAU00456n
EGG00094n
EGG00165n
EGG00314p
EGG00389n
EGG00462p
EGG00464n
EGG00498n
EGG00554n
EGG00571p
EGG00623n
EGG00629n
EGG00665n
EGG00698n
EGG00736n
EGG00766p
FIG00089p
KIW00298p
KIW00481n
LET00009n
LET00044n
LET00085n
LET00107n
LET00228n
LET00252n
LET00300p
LET00462n
LET00506p
LET00521p
LET00571p
LOQ00070n
LOQ00071p
LOQ00238p
LOQ00244n
LOQ00281n
PAR00101p
PAR00505n
PAR01289n
PEACH00001n
PEACH00091n
PEACH00130n
PEACH00215n
PEACH00229n
PEACH00247p
PEACH00252n
PEACH00285p
PEACH00286n
PEACH00315p
PEACH00326n
PEACH00346n
PEACH00392n
PEACH00398n
PEACH00399n
PEACH00429n
PEACH00441n
PEACH00444n
PEACH00492p
PEACH00544n
PEACH00584n
PEAR00040n
PEAR00126p
PEAR00179n
PEAR00184n
PEAR00213n
PEAR00216n
PEAR00221n
PEAR00273n
PEAR00275n
PEAR00278n
PEAR00282n
PEAR00292n
PEAR00298n
PER00174n
PER00480p
PER00505n
PER00555n
PER00795n
POT00031n
POT00065n
POT00066n
POT00070n
POT00106n
POT00130n
POT00141n
POT00175n
POT00261n
POT00313n
POT00405n
POT00473n
POT00529n
POT00532n
POT00537n
TOM00074n
TOM00120n
TOM00149n
TOM00208n
TOM00343n
TOM00532n
TOM00544p
TOM00631n
TOM00667n
TOM00669p
TOM00719p
CA01114p
CA01115p