Dataset

2'-Deoxyadenosine-5'-monophosphoric acid

This MassBank record with Accession MSBNK-Washington_State_Univ-BML80251 contains the MS mass spectrum of 2'-Deoxyadenosine-5'-monophosphoric acid with the InChIkey KHWCHTKSEGGWEX-RRKCRQDMSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
SMILES C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3N)COP(=O)(O)O)O
InChI Key KHWCHTKSEGGWEX-RRKCRQDMSA-N
Molecular Formula C10H14N5O6P
Exact Mass 331.068 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML80251
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:25:36.089629
MetadataModified 2024-01-11T22:25:36.269624
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
ZINC000001713574 ZINC
HY-W016009 MedChemExpress
12291 Brenda
105885 Brenda
145790 Brenda
716 Brenda
HMDB0000905 Human Metabolome Database
CB9692543 ChemicalBook
D5M PDBe
12599 PubChem
MTBLC17713 Metabolights
101842 Brenda
96008 Brenda
29317 Brenda
1745 Brenda
4325 Brenda
135912 Brenda
7086 Brenda
VFR8I97ORM FDA SRS
J205.943F Nikkaji
5120 Guide to Pharmacology
60020576 NMRShiftDB
PD018458 ProbesDrugs
14753201 PubChem: Thomson Pharma
25191-20-2 ACToR
SCHEMBL48174 SureChEMBL
29576-96-3 ACToR
713346 eMolecules
DA PDBe
17713 ChEBI
C00360 KEGG Ligand
CHEMBL1206239 ChEMBL
The data in this table is sourced from UniChem at EBI.