Dataset

S-ADENOSYLHOMOCYSTEINE

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_P101301_FB57 contains the MS2 mass spectrum of S-ADENOSYLHOMOCYSTEINE with the InChIkey ZJUKTBDSGOFHSH-WFMPWKQPSA-N.

Chemical Info

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
SMILES	N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12)C(O)=O
InChI Key	ZJUKTBDSGOFHSH-WFMPWKQPSA-N
Molecular Formula	C14H20N6O5S
Exact Mass	384.122 g/mol

Data and Resources

S-ADENOSYLHOMOCYSTEINEHTML
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Metadata Information

Field	Value
DOI
License URL
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_P101301_FB57
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:32:35.339393
MetadataModified	2024-01-11T09:32:35.497143
MetadataPublished	2021-12-14

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
439155	PubChem
25246222	PubChem
60020492	NMRShiftDB
16691590	PubChem: Thomson Pharma
ahcys	Recon
75899-14-8	ACToR
PD021194	ProbesDrugs
J14.397I	Nikkaji
5265	Guide to Pharmacology
BADPEB	CCDC
SCHEMBL8836	SureChEMBL
50009672	BindingDB
ZINC000004228232	ZINC
8K31Q2S66S	FDA SRS
HY-19528	MedChemExpress
233089	Brenda
102407	Brenda
CB4451354	ChemicalBook
46387	Brenda
MTBLC57856	Metabolights
843	Brenda
94955	Brenda
5733	Brenda
DB01752	DrugBank
102272	Brenda
36	Brenda
45892	Brenda
107648	Brenda
107214	Brenda
92307	Brenda
HMDB0000939	Human Metabolome Database
96154	Brenda
57856	Rhea
DTXSID30895860	EPA CompTox Dashboard
MTBLC16680	Metabolights
CHEMBL418052	ChEMBL
57856	ChEBI
16680	ChEBI
C00021	KEGG Ligand
SAH	PDBe
474983	eMolecules
The data in this table is sourced from UniChem at EBI.