input word = C00043196

Metabolite InformationStructural formula
Name 3-Methylxanthine
Formula C6H6N4O2
Mw 166.04907547
CAS RN 1076-22-8
C_ID C00043196 ,
InChIKey GMSNIKWWOQHZGF-UHFFFAOYSA-N
InChICode InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
SMILES c1(=O)[nH]c(=O)c2c(n1C)nc[nH]2
Start Substs in Alk. Biosynthesis (Prediction) Anthranilate L-Asp L-Phe
Organism
Kingdom Family Species Reference
AnimaliaHominidaeHomo sapiens (Urine) Ref.
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 maxima Ref.
PlantaeSapindaceaePaullinia cupana Ref.
PlantaeTheaceaeCamellia assamica Ref.
PlantaeTheaceaeCamellia irrawadiensisia Ref.
PlantaeTheaceaeCamellia kissi Ref.
PlantaeTheaceaeCamellia ptilophylla Ref.
PlantaeTheaceaeCamellia sinensis Ref.
PlantaeTheaceaeCamellia taliensis Ref.
PlantaeTheaceaeCamellia toliensis Ref.
--Cammellia assamica var.kucha Ref.
--Herreania sp. Ref.
--Symplegma rubra Ref.
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OrganismCammellia assamica var.kucha
ReferenceH.Ashihara et al.,Phytochemistry,69,(2008),841-856

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