Dataset

Thioinosinic acid

This MassBank record with Accession MSBNK-Fiocruz-FIO00525 contains the MS2 mass spectrum of Thioinosinic acid with the InChIkey ZKRFOXLVOKTUTA-KQYNXXCUSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1
SMILES [H]N(C=3)c(c2C(=S)N3)n(cn2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1
InChI Key ZKRFOXLVOKTUTA-KQYNXXCUSA-N
Molecular Formula C10H13N4O7PS
Exact Mass 364.024 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00525
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:37:43.112584
MetadataModified 2024-01-11T16:37:43.303902
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
2332 ChEBI
76CK4YA5ZP FDA SRS
CHEMBL1237125 ChEMBL
ZINC000004096488 ZINC
SCHEMBL379365 SureChEMBL
J213.539F Nikkaji
3034391 PubChem
13015-61-7 ACToR
9083 Brenda
HMDB0060416 Human Metabolome Database
157384 Brenda
32827 Brenda
110405 Brenda
50580 Brenda
69600 Brenda
C04646 KEGG Ligand
The data in this table is sourced from UniChem at EBI.