RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136837
RefMet name	Homocysteine
Systematic name	2-amino-4-sulfanylbutanoic acid
Synonyms	PubChem Synonyms
Exact mass	135.035401 (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	C4H9NO2S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	50967 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1
InChIKey	FFFHZYDWPBMWHY-VKHMYHEASA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(CS)[C@@H](C(=O)O)N Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Distribution of Homocysteine 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 Homocysteine
External Links
Pubchem CID	91552
ChEBI ID	17588
KEGG ID	C00155
HMDB ID	HMDB0000742
MetaCyc ID	HOMO-CYS
Spectral data for Homocysteine standards
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 Homocysteine

Rxn ID	KEGG Reaction	Enzyme
R00192	S-Adenosyl-L-homocysteine + H2O <=> Adenosine + L-Homocysteine	S-Adenosyl-L-homocysteine hydrolase
R00650	S-Adenosyl-L-methionine + L-Homocysteine <=> S-Adenosyl-L-homocysteine + L-Methionine	S-Adenosyl-L-methionine:L-homocysteine S-methyltransferase
R00946	5-Methyltetrahydrofolate + L-Homocysteine <=> Tetrahydrofolate + L-Methionine	5-Methyltetrahydrofolate:L-homocysteine S-methyltransferase
R01286	L-Cystathionine + H2O <=> L-Homocysteine + Ammonia + Pyruvate	L-cystathionine L-homocysteine-lyase (deaminating
R01290	L-Serine + L-Homocysteine <=> L-Cystathionine + H2O	L-serine hydro-lyase (adding homocysteine
R02821	Betaine + L-Homocysteine <=> N,N-Dimethylglycine + L-Methionine	Trimethylaminoacetate:L-homosysteine S-methyltransferase
R04405	5-Methyltetrahydropteroyltri-L-glutamate + L-Homocysteine <=> Tetrahydropteroyltri-L-glutamate + L-Methionine	5-Methyltetrahydropteroyltri-L-glutamate:L-homocysteine S-methyltransferase
R10305	O-Acetyl-L-serine + L-Homocysteine <=> L-Cystathionine + Acetate	O3-acetyl-L-serine:L-homocysteine S-(2-amino-2-carboxyethyl)transferase

Table of KEGG human pathways containing Homocysteine

Pathway ID	Human Pathway	# of reactions
hsa00270	Cysteine and methionine metabolism	6
hsa00260	Glycine, serine and threonine metabolism	2
hsa01100	Metabolic pathways	2
hsa01230	Biosynthesis of amino acids	2
hsa00670	One carbon pool by folate	1