input word = C00039930

Metabolite InformationStructural formula
Name Paraxanthine
Formula C7H8N4O2
Mw 180.06472553
CAS RN 611-59-6
C_ID C00039930 ,
InChIKey QUNWUDVFRNGTCO-UHFFFAOYSA-N
InChICode InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
SMILES n1(c(=O)[nH]c2c(c1=O)n(cn2)C)C
Start Substs in Alk. Biosynthesis (Prediction) L-Tyr L-Phe
Organism
Kingdom Family Species Reference
PlantaeAquifoliaceaeIlex paraguariensis Ref.
PlantaeMalvaceaeCola sp. Ref.
PlantaeMalvaceaeTheobroma cacao Ref.
PlantaeMalvaceaeTheobroma grandiflorum Ref.
PlantaeRubiaceaeCoffea arabica Ref.
PlantaeRubiaceaeCoffea canephora Ref.
PlantaeRubiaceaeCoffea dewevrei Ref.
PlantaeRubiaceaeCoffea eugeniodes Ref.
PlantaeRubiaceaeCoffea kianjavatensis Ref.
PlantaeRubiaceaeCoffea liberica Ref.
PlantaeRubiaceaeCoffea racemosa Ref.
PlantaeRubiaceaeCoffea salvatrix Ref.
PlantaeRutaceaeCitrus limon Ref.
PlantaeRutaceaeCitrus maxima Ref.
PlantaeRutaceaeCitrus paradisi Ref.
PlantaeSapindaceaePaullinia cupana Ref.
PlantaeSapindaceaePaullinia trifoliata Ref.
PlantaeTheaceaeCamellia assamica Ref.
PlantaeTheaceaeCamellia kissi Ref.
PlantaeTheaceaeCamellia sinensis Ref.
PlantaeTheaceaeCamellia taliensis Ref.
PlantaeTheaceaeCamellia toliensis Ref.
--Cammellia assamica var.kucha Ref.
--Herreania sp. Ref.
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OrganismCoffea canephora
ReferenceH.Ashihara et al.,Phytochemistry,69,(2008),841-856

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