input word = C00001058

Metabolite InformationStructural formula
Name Isoscoparin
Isoorientin 3'-methyl ether
Formula C22H22O11
Mw 462.11621155
CAS RN 20013-23-4
C_ID C00001058 ,
InChIKey KOMUHHCFAXYRPO-FPRNEBIWNA-N
InChICode InChI=1S/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/t15-,18-,20+,21-,22+/m1/s1
SMILES c1(c(c(c2c(c1)oc(cc2=O)c1cc(c(cc1)O)OC)O)[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAraceaeLemna minor Ref.
PlantaeAsteraceaeHaplopappus spp. Ref.
PlantaeCaryophyllaceaeSilene spp. Ref.
PlantaeCruciferaeIsatis tinctoria Ref.
PlantaeCucurbitaceaeCitrullus colocynthis Ref.
PlantaeGentianaceaeGentiana decumbens Ref.
PlantaeGentianaceaeGentiana decumbers Ref.
PlantaeGentianaceaeGentiana farreri Ref.
PlantaeGentianaceaeGentiana macrophylla Ref.
PlantaeGentianaceaeGentiana punctata L. Ref.
PlantaeGentianaceaeGentiana sino-ornata Ref.
PlantaeGentianaceaeGentiana spp. Ref.
PlantaeGentianaceaeGentiana triflora Ref.
PlantaePoaceaeCymbopogon citratus Ref.
PlantaePotamogetonaceaePotamogeton natans Ref.
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