RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0138941
RefMet name	S-Adenosylmethionine
Systematic name	[(3R)-3-amino-3-carboxypropyl]({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl})methylsulfanium
Synonyms	PubChem Synonyms
Exact mass	399.145066 (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	C15H23N6O5S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37647 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2 ,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1
InChIKey	MEFKEPWMEQBLKI-AIRLBKTGSA-O	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[S+](CC[C@@H](C(=O)O)N)C[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	Other purines
Distribution of S-Adenosylmethionine 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 S-Adenosylmethionine
External Links
Pubchem CID	34756
ChEBI ID	15414
KEGG ID	C00019
HMDB ID	HMDB0001185
Chemspider ID	21169292
MetaCyc ID	S-ADENOSYLMETHIONINE
EPA CompTox	DTXCID301319370
Spectral data for S-Adenosylmethionine standards
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 S-Adenosylmethionine

Rxn ID	KEGG Reaction	Enzyme
R00177	Orthophosphate + Diphosphate + S-Adenosyl-L-methionine <=> ATP + L-Methionine + H2O	ATP:L-methionine S-adenosyltransferase
R00178	S-Adenosyl-L-methionine + H+ <=> S-Adenosylmethioninamine + CO2	S-adenosyl-L-methionine carboxy-lyase [S-adenosyl 3-(methylsulfanyl)propylamine-forming]
R04858	S-Adenosyl-L-methionine + DNA cytosine <=> S-Adenosyl-L-homocysteine + DNA 5-methylcytosine	S-adenosyl-L-methionine:DNA (cytosine-5-)-methyltransferase
R10404	S-Adenosyl-L-methionine <=> S-Adenosyl-L-homocysteine	S-Adenosyl-L-methionine <=> S-Adenosyl-L-homocysteine

Table of KEGG human pathways containing S-Adenosylmethionine

Pathway ID	Human Pathway	# of reactions
hsa00270	Cysteine and methionine metabolism	3
hsa00330	Arginine and proline metabolism	1
hsa01100	Metabolic pathways	1
hsa01230	Biosynthesis of amino acids	1