MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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xanthine

	Properties	Image
MNX_ID	MNXM174
reference	chebi:17712
formula	C₅H₄N₄O₂
global charge	0
mol weight	152.113
InChIKey	LRFVTYWOQMYALW-UHFFFAOYSA-N
InChI	InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
SMILES	O=C1NC(=O)C2=C(NC=N2)N1

MNX internals

InChI (mnx)	InChI=1/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
SMILES (mnx)	[CH:1]1=[N:6][C:2]2=[C:3]([NH:7]1)[N:8]=[C:5]([OH:11])[N:9]=[C:4]2[OH:10]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	44
in models (compartimentalized)	31

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-30064 reactomeM:R-ALL-30064 CHEBI:17712 chebi:17712 LRFVTYWOQMYALW-UHFFFAOYSA-N	xanthine 2,6-dihydroxypurine 2,6-dioxo-1,2,3,6-tetrahydropurine 3,9-dihydro-1H-purine-2,6-dione 9H-purine-2,6-(1H,3H)-dione 9H-xanthine XANTHINE Xan Xanthine purine-2(3H),6(1H)-dione
CHEBI:48517 chebi:48517 LRFVTYWOQMYALW-UHFFFAOYSA-N	7H-xanthine 3,7-dihydro-1H-purine-2,6-dione Xanthine
seed.compound:cpd00309 seedM:cpd00309 LRFVTYWOQMYALW-UHFFFAOYSA-N	XAN 1-H-purine-2,6-dione, 3,7-dihydro(9CI) 2,6-dioxopurine Xanthine xan xanthine
bigg.metabolite:xan biggM:xan envipath:...b5138cb94f75 envipathM:...b5138cb94f75 sabiork.compound:1871 sabiorkM:1871 kegg.compound:C00385 keggC:C00385 LRFVTYWOQMYALW-UHFFFAOYSA-N	Xanthine
hmdb:HMDB0000292 LRFVTYWOQMYALW-UHFFFAOYSA-N	Xanthine 1H-Purine-2,6-diol 2,3,6,7-tetrahydro-1H-purine-2,6-dione 2,6(1,3)-Purinedion 2,6-Dihydroxypurine 2,6-Dioxo-1,2,3,6-tetrahydropurine 2,6-Dioxopurine 3,7-Dihydro-1H-purine-2,6-dione 3,7-Dihydropurine-2,6-dione 9H-Purine-2,6(1H,3H)-dione 9H-Purine-2,6-(1H,3H)-dione 9H-Purine-2,6-diol Dioxopurine Isoxanthine Pseudoxanthine Purine-2(3H),6(1H)-dione Purine-2,6(1H,3H)-dione Purine-2,6-diol Xan Xanthic oxide Xanthin xanthine
vmhM:xan vmhmetabolite:xan LRFVTYWOQMYALW-UHFFFAOYSA-N	Xanthine 2,3,6,7-tetrahydro-1H-purine-2,6-dione
envipath:...2987bb80fd40 envipathM:...2987bb80fd40 LRFVTYWOQMYALW-UHFFFAOYSA-N	compound 0062122
metacyc.compound:XANTHINE metacycM:XANTHINE LRFVTYWOQMYALW-UHFFFAOYSA-N	xanthine 1-H-purine-2,6-dione, 3,7-dihydro(9CI) 2,6-dioxopurine
CHEBI:15318 chebi:15318	xanthine 2,6-dioxopurine 2,6-dioxopurines xanthines
hmdb:HMDB00292 chebi:10059 chebi:27317 chebi:46377 biggM:M_xan keggC:M_C00385 seedM:M_cpd00309 vmhM:M_xan	secondary/obsolete/fantasy identifier