Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37510
Common 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
RefMet Name:	S-Adenosylhomocysteine
Synonyms:	[PubChem Synonyms]
Exact Mass:	384.1216 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C14H20N6O5S
InChIKey:	ZJUKTBDSGOFHSH-WFMPWKQPSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	5'-deoxyribonucleosides [C0004502]
ClassyFire subclass:	5'-deoxy-5'-thionucleosides [C0004503]
ClassyFire direct parent:	5'-deoxy-5'-thionucleosides [C0004503]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C(CSC[C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)O)[C@@H](C(=O)O)N
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	439155
CHEBI ID:	16680
HMDB ID:	HMDB0000939
KEGG ID:	C00021
Chemspider ID:	388301
METLIN ID:	296
BMRB ID:	bmse000289
MetaCyc ID:	ADENOSYL-HOMO-CYS
NP-MRD ID(NMR):	NP0000234
EPA CompTox DB:	DTXCID60811250
Plant Metabolite Hub(Pmhub):	MS000000494

Calculated physicochemical properties (?):

Heavy Atoms:	26
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	7
van der Waals Molecular volume:	307.14 Å3 molecule-1
Toplogical Polar Sufrace Area:	184.70 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	9
logP:	0.28
Molar Refractivity:	96.24
Fraction sp3 Carbons:	0.57
sp3 Carbons:	8

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y