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CHEBI:85603 - 1-tuberculosinyladenosine(1+)

ChEBI IDCHEBI:85603
ChEBI Name1-tuberculosinyladenosine(1+)
Stars
DefinitionAn organic cation that is adenosine alkylated at position N1 by a tuberculosinyl group.
Last Modified3 June 2015
Submitterlaimo
DownloadsMolfile
FormulaC30H46N5O4
Net Charge+1
Average Mass540.729
Monoisotopic Mass540.35443
SMILES[H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CC/C(C)=C/C[n+]1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N
InChIInChI=1S/C30H45N5O4/c1-18(10-13-30(5)19(2)8-9-20-21(30)7-6-12-29(20,3)4)11-14-34-16-33-27-23(26(34)31)32-17-35(27)28-25(38)24(37)22(15-36)39-28/h9,11,16-17,19,21-22,24-25,28,31,36-38H,6-8,10,12-15H2,1-5H3/p+1/b18-11+/t19-,21+,22+,24+,25+,28+,30+/m0/s1
InChIKeyQPSHCYXDFVVWPO-WAHYGVONSA-O
Species of MetaboliteComponentSourceComments
Mycobacterium tuberculosis (ncbitaxon:1773) - PubMed (24516143)
Roles Classification
Biological Role:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
ChEBI Ontology
Outgoing Relation(s)
1-tuberculosinyladenosine(1+) (CHEBI:85603) has functional parent adenosine (CHEBI:16335)
1-tuberculosinyladenosine(1+) (CHEBI:85603) has functional parent tuberculosinol (CHEBI:50387)
1-tuberculosinyladenosine(1+) (CHEBI:85603) has role bacterial metabolite (CHEBI:76969)
1-tuberculosinyladenosine(1+) (CHEBI:85603) is a organic cation (CHEBI:25697)
IUPAC Name 
1-{(2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl}adenosine
Synonym  Source
1-TbAd(1+)SUBMITTER
UniProt Name  Source
1-tuberculosinyladenosineUniProt
Citations