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CHEBI:185155 - Adenosine thiamine diphosphate

ChEBI IDCHEBI:185155
ChEBI NameAdenosine thiamine diphosphate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H30N9O10P2S
Net Charge+1
Average Mass674.550
Monoisotopic Mass674.13061
SMILESCc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)c2C)c(N)n1
InChIInChI=1S/C22H29N9O10P2S/c1-11-15(44-10-30(11)6-13-5-25-12(2)29-19(13)23)3-4-38-42(34,35)41-43(36,37)39-7-14-17(32)18(33)22(40-14)31-9-28-16-20(24)26-8-27-21(16)31/h5,8-10,14,17-18,22,32-33H,3-4,6-7H2,1-2H3,(H5-,23,24,25,26,27,29,34,35,36,37)/p+1/t14-,17+,18+,22-/m1/s1
InChIKeyYLSJMTRFGUMRTH-HPXJRWHBSA-O
Species of MetaboliteComponentSourceComments
Bos taurus (ncbitaxon:9913) spermatozoon (BTO:0001277) MetaboLights (MTBLS1071) Strain: Holstein [LBO:0000132]
Roles Classification
Biological Role:
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
ChEBI Ontology
Outgoing Relation(s)
Adenosine thiamine diphosphate (CHEBI:185155) is a purine ribonucleoside diphosphate (CHEBI:26396)
IUPAC Name 
[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Manual XrefsDatabases
HMDB0013647HMDB