RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136025
RefMet name	S-Adenosylhomocysteine
Systematic name	(2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}sulfanyl)butanoic acid
Synonyms	PubChem Synonyms
Exact mass	384.121591 (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	C14H20N6O5S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37510 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H, 23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKey	ZJUKTBDSGOFHSH-WFMPWKQPSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(CSC[C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)O)[C@@H](C(=O)O)N 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-Adenosylhomocysteine 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-Adenosylhomocysteine
External Links
Pubchem CID	439155
ChEBI ID	16680
KEGG ID	C00021
HMDB ID	HMDB0000939
Chemspider ID	388301
MetaCyc ID	ADENOSYL-HOMO-CYS
EPA CompTox	DTXCID60811250
Spectral data for S-Adenosylhomocysteine standards
BMRB ID(NMR)	View NMR spectra
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 S-Adenosylhomocysteine

Rxn ID	KEGG Reaction	Enzyme
R00192	S-Adenosyl-L-homocysteine + H2O <=> Adenosine + L-Homocysteine	S-Adenosyl-L-homocysteine hydrolase
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-Adenosylhomocysteine

Pathway ID	Human Pathway	# of reactions
hsa00270	Cysteine and methionine metabolism	2
hsa01100	Metabolic pathways	1