input word = C00001509

Metabolite InformationStructural formula
Name Theobromine
Formula C7H8N4O2
Mw 180.06472553
CAS RN 83-67-0
C_ID C00001509 ,
InChIKey YAPQBXQYLJRXSA-UHFFFAOYSA-N
InChICode InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
SMILES Cn1cnc2c1c(=O)[nH]c(=O)n2C
Start Substs in Alk. Biosynthesis (Prediction) L-Tyr L-Phe
Organism
Kingdom Family Species Reference
PlantaeAquifoliaceaeIlex paraguariensis A.St.-Hil. Ref.
PlantaeAquifoliaceaeIlex perado Ref.
PlantaeFabaceaePseudopiptadenia leptostachya Ref.
PlantaeLoranthaceaeScurrula atropurpurea Ref.
PlantaeMalvaceaeCola acuminata Ref.
PlantaeMalvaceaeCola sp. Ref.
PlantaeMalvaceaeTheobroma cacao Ref.
PlantaeMalvaceaeTheobroma grandiflorum 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 pachycarpa Ref.
PlantaeSapindaceaePaullinia trifoliata Ref.
PlantaeSapindaceaePaullinia yoco Ref.
PlantaeTheaceaeCamellia irawadiensis Ref.
PlantaeTheaceaeCamellia irrawadiensis Ref.
PlantaeTheaceaeCamellia ptilophylla Ref.
PlantaeTheaceaeCamellia sinensis Ref.
PlantaeTheaceaeCamellia taliensis Ref.
PlantaeTheaceaeCamellia thea Ref.
--Caffea sp. Ref.
--Herreania sp. Ref.
--Scurrura atropurpurea Ref.
--Theobroma Ref.
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OrganismCola acuminata
ReferenceHarborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter14