RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136067
RefMet name	5'-Methylthioadenosine
Systematic name	(2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methylsulfanyl)methyl]oxolane-3,4-diol
Synonyms	PubChem Synonyms
Exact mass	297.089562 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C11H15N5O3S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37638 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8- ,11-/m1/s1
InChIKey	WUUGFSXJNOTRMR-IOSLPCCCSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CSC[C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Nucleic acids
Main Class	Purines
Sub Class	Purine ribonucleosides
Distribution of 5'-Methylthioadenosine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting 5'-Methylthioadenosine
External Links
Pubchem CID	439176
ChEBI ID	17509
KEGG ID	C00170
HMDB ID	HMDB0001173
Chemspider ID	388321
MetaCyc ID	5-METHYLTHIOADENOSINE
EPA CompTox	DTXCID70218675
NPAtlas DB	NP008075
Spectral data for 5'-Methylthioadenosine standards
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving 5'-Methylthioadenosine

Rxn ID	KEGG Reaction	Enzyme
R01402	5'-Methylthioadenosine + Orthophosphate <=> Adenine + S-Methyl-5-thio-D-ribose 1-phosphate	S-methyl-5'-thioadenosine:phosphate S-methyl-5-thio-alpha-D-ribosyl-transferase
R01920	S-Adenosylmethioninamine + Putrescine <=> 5'-Methylthioadenosine + Spermidine	S-adenosylmethioninamine:putrescine 3-aminopropyltransferase
R02869	S-Adenosylmethioninamine + Spermidine <=> 5'-Methylthioadenosine + Spermine	S-adenosylmethioninamine:spermidine 3-aminopropyltransferase

Table of KEGG human pathways containing 5'-Methylthioadenosine

Pathway ID	Human Pathway	# of reactions
hsa00270	Cysteine and methionine metabolism	2
hsa00330	Arginine and proline metabolism	1
hsa00480	Glutathione metabolism	1