Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68626
Common Name:	S-Ribosylhomocysteine
Systematic Name:	(2S)-2-amino-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxytetrahydrofuran-2-yl]methylsulfanyl]butanoic acid
RefMet Name:	S-Ribosylhomocysteine
Synonyms:	Ribose-5-S-homocysteine; S-Ribosyl-L-homocysteine; S-D-ribosyl-L-homocysteine; S-(5-Deoxy-D-ribos-5-yl)-L-homocysteine; CPD-564 [PubChem Synonyms]
Exact Mass:	267.0777 (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:	C9H17NO6S
InChIKey:	IQFWYNFDWRYSRA-OEQWSMLSSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Pentoses [C0001497]
SMILES:	C(CSC[C@@H]1[C@H]([C@H]([C@H](O)O1)O)O)[C@@H](C(=O)O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440041
CHEBI ID:	90364
KEGG ID:	C03539
MetaCyc ID:	CPD-564
Plant Metabolite Hub(Pmhub):	MS000017977

Calculated physicochemical properties (?):

Heavy Atoms:	17
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	6
van der Waals Molecular volume:	231.51 Å3 molecule-1
Toplogical Polar Sufrace Area:	135.31 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	6
logP:	-0.04
Molar Refractivity:	63.99
Fraction sp3 Carbons:	0.89
sp3 Carbons:	8

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