KNApSAcK Metabolite Information

input word = C00001509

Metabolite Information

Structural formula

Name

Theobromine

Formula

C7H8N4O2

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)

Organism

Kingdom	Family	Species	Reference
Plantae	Aquifoliaceae	Ilex paraguariensis A.St.-Hil.	Ref.
Plantae	Aquifoliaceae	Ilex perado	Ref.
Plantae	Fabaceae	Pseudopiptadenia leptostachya	Ref.
Plantae	Loranthaceae	Scurrula atropurpurea	Ref.
Plantae	Malvaceae	Cola acuminata	Ref.
Plantae	Malvaceae	Cola sp.	Ref.
Plantae	Malvaceae	Theobroma cacao	Ref.
Plantae	Malvaceae	Theobroma grandiflorum	Ref.
Plantae	Rubiaceae	Coffea canephora	Ref.
Plantae	Rubiaceae	Coffea dewevrei	Ref.
Plantae	Rubiaceae	Coffea eugeniodes	Ref.
Plantae	Rubiaceae	Coffea kianjavatensis	Ref.
Plantae	Rubiaceae	Coffea liberica	Ref.
Plantae	Rubiaceae	Coffea racemosa	Ref.
Plantae	Rubiaceae	Coffea salvatrix	Ref.
Plantae	Rutaceae	Citrus limon	Ref.
Plantae	Rutaceae	Citrus maxima	Ref.
Plantae	Rutaceae	Citrus paradisi	Ref.
Plantae	Sapindaceae	Paullinia cupana	Ref.
Plantae	Sapindaceae	Paullinia pachycarpa	Ref.
Plantae	Sapindaceae	Paullinia trifoliata	Ref.
Plantae	Sapindaceae	Paullinia yoco	Ref.
Plantae	Theaceae	Camellia irawadiensis	Ref.
Plantae	Theaceae	Camellia irrawadiensis	Ref.
Plantae	Theaceae	Camellia ptilophylla	Ref.
Plantae	Theaceae	Camellia sinensis	Ref.
Plantae	Theaceae	Camellia taliensis	Ref.
Plantae	Theaceae	Camellia thea	Ref.
-	-	Caffea sp.	Ref.
-	-	Herreania sp.	Ref.
-	-	Scurrura atropurpurea	Ref.
-	-	Theobroma	Ref.

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Organism	Scurrura atropurpurea
Reference	Edited by Jiangsu New Medicinal College, Chinese Medicine Dictionary, Shanghai Science and technology Press, Shanghai, (1979). Sun, et al., Brief Handbook of Natural Active Compounds, Medicinal Science and Technology Press of China, Beijing, (1998). OHASHI, et al., Chem Pharm Bull, 51, (2003), 343. Chang, et al., Dictionary of Chemistry, Science Press, Beijing, (2008)