| Number |
qtl-m1116 |
| Declustering Potential(DP) |
|
| Collision Energy(CE) |
|
| Observed mass(Da) |
|
| Exact mass(Da) |
|
| Accurate mass error(ppm) |
|
| Molecular formula |
|
| Ionization model |
|
| Ret. Time(min) |
|
| Precursor ions(Q1) |
153 |
| Product ions(Q3) |
110 |
| Main fragments |
|
| Compound |
Xanthine |
| Identification |
putative |
| class |
Nucleic acid |
| Organism |
|
| Reference |
|
| CV(%) |
|
| H2 |
|
| ChEBI_ID |
CHEBI:17712 |
| Agricola Citation Links |
|
| ArrayExpress Database Links |
|
| BRAND Names |
|
| Beilstein Registry Numbers |
609330;; |
| BioModels Database Links |
BIOMD0000000015;; |
| CAS Registry Numbers |
69-89-6;; |
| COMe Database Links |
|
| ChEBI ID |
|
| ChEBI Name |
9H-xanthine;; |
| Charge |
0;; |
| Chinese Abstracts Citation Links |
|
| CiteXplore Citation Links |
|
| Definition |
An oxopurine in which the purine ring is substituted by oxo groups at positions 2 and 6 and N-9 is protonated.;; |
| DrugBank Database Links |
|
| Formulae |
C5H4N4O2;; |
| Gmelin Registry Numbers |
913730;; |
| INN |
|
| IUPAC Names |
3,9-dihydro-1H-purine-2,6-dione;; |
| 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);; |
| InChIKey |
LRFVTYWOQMYALW-UHFFFAOYSA-N;; |
| IntAct Database Links |
|
| IntEnz Database Links |
EC 3.5.4.3;;EC 2.4.2.22;;EC 2.4.2.1;;EC 1.17.3.2;;EC 1.17.1.4;;EC 1.14.13.179;;EC 1.14.13.128;;EC 1.14.11.48;; |
| KEGG COMPOUND Database Links |
|
| KEGG DRUG Database Links |
|
| KEGG GLYCAN Database Links |
|
| LIPID MAPS class Database Links |
|
| LIPID MAPS instance Database Links |
|
| Last Modified |
21 Jan 2016;; |
| Mass |
152.11102;; |
| MolBase Database Links |
|
| PDBeChem Database Links |
|
| Patent Database Links |
WO2008136695;;WO2008124749;;WO2007135703;;WO2007125545;;WO2007117352;;WO2007106457;;WO2007106450;;WO2007105229;;WO2007103687;;WO2007103508;;WO2007089617;;WO2006122156;;WO2006083687;;WO2006083553;;WO2006029182;;WO2005077950;;WO2005055940;;WO2005042504;;WO2 |
| PubChem Database Links |
8144038;; |
| PubMed Central Citation Links |
|
| PubMed Citation Links |
22770225;; |
| RESID Database Links |
|
| Reactome Database Links |
R-HSA-74258;;R-HSA-74255;;R-HSA-74247;; |
| Rhea Database Links |
RHEA:47720;;RHEA:43120;;RHEA:36291;;RHEA:30447;;RHEA:30311;;RHEA:30307;;RHEA:29663;;RHEA:27994;;RHEA:27638;;RHEA:24670;;RHEA:21132;;RHEA:16669;;RHEA:14665;;RHEA:10800;; |
| SABIO-RK Database Links |
7776;;6764;;6745;;6721;;3547;;323;;197;;196;;194;;192;;12908;;127;;10986;; |
| SMILES |
O=c1[nH]c2[nH]cnc2c(=O)[nH]1;; |
| Secondary ChEBI ID |
CHEBI:27317;;CHEBI:10059;;CHEBI:46377;; |
| Star |
3;; |
| Synonyms |
xanthine;;purine-2(3H),6(1H)-dione;;Xan;;9H-purine-2,6-(1H,3H)-dione;;2,6-dioxo-1,2,3,6-tetrahydropurine;;2,6-dihydroxypurine;; |
| UM-BBD compID Database Links |
|
| UniProt Database Links |
Q9ZPR7;;Q9ZEE3;;Q9Z0U5;;Q9Y8C2;;Q9Y8C1;;Q9Y2T3;;Q9WTT6;;Q9VRA2;;Q9UV64;;Q9RYX4;;Q9RTY2;;Q9R111;;Q9N0E7;;Q9MYW6;;Q9KPT5;;Q9KCQ5;;Q9HTQ6;;Q9CL73;;Q9CGF0;;Q9C5X8;;Q9AGS1;;Q99ZQ0;;Q99WJ1;;Q98NH3;;Q97P00;;Q97KP4;;Q96EN8;;Q96DE0;;Q92PU1;;Q92AC4;;Q8ZC05;;Q8YH64; |
| ChEBI Image |
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