input word = C00001510

Metabolite InformationStructural formula
Name Theophylline
Formula C7H8N4O2
Mw 180.06472553
CAS RN 58-55-9
C_ID C00001510 ,
InChIKey ZFXYFBGIUFBOJW-UHFFFAOYSA-N
InChICode InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
SMILES n1(c(=O)n(c2c(c1=O)[nH]cn2)C)C
Start Substs in Alk. Biosynthesis (Prediction) Anthranilate L-Arg L-Asp L-Phe
Organism
Kingdom Family Species Reference
PlantaeApocynaceaeCatharanthus roseus Ref.
PlantaeAquifoliaceaeIlex paraguariensi Ref.
PlantaeAquifoliaceaeIlex paraguariensis Ref.
PlantaeMalvaceaeCola sp. Ref.
PlantaeMalvaceaeTheobroma cacao L. 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 irrawadiensisia Ref.
PlantaeTheaceaeCamellia kissi Ref.
PlantaeTheaceaeCamellia ptilophylla Ref.
PlantaeTheaceaeCamellia sinensis Ref.
PlantaeTheaceaeCamellia taliensis Ref.
PlantaeTheaceaeCamellia thea Ref.
PlantaeTheaceaeCamellia toliensis Ref.
--Caffea sp. Ref.
--Cammellia assamica var.kucha Ref.
--Herreania sp. Ref.
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OrganismCamellia thea
ReferenceAldrich Library of FT-IR Spectra,1st edn.,2,(1985),709D