Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37533
Common Name:	S-Adenosylmethioninamine
Systematic Name:	{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(3-aminopropyl)methylsulfanium
RefMet Name:	S-Adenosylmethioninamine
Synonyms:	[PubChem Synonyms]
Exact Mass:	355.1552 (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:	C14H23N6O3S
InChIKey:	ZUNBITIXDCPNSD-LSRJEVITSA-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]
SMILES:	C[S+](CCCN)C[C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)O
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:	439415
CHEBI ID:	15625
HMDB ID:	HMDB0000988
KEGG ID:	C01137
Chemspider ID:	388529
METLIN ID:	3501
MetaCyc ID:	S-ADENOSYLMETHIONINAMINE
Plant Metabolite Hub(Pmhub):	MS000017116

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	6
van der Waals Molecular volume:	293.52 Å3 molecule-1
Toplogical Polar Sufrace Area:	147.40 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	7
logP:	0.34
Molar Refractivity:	95.36
Fraction sp3 Carbons:	0.64
sp3 Carbons:	9

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