Dataset

dephospho CoA, [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl] hydrogen phosphate, 3'-Dephosphocoenzyme A

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PT201590 contains the MS2 mass spectrum of dephospho CoA, [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl] hydrogen phosphate, 3'-Dephosphocoenzyme A with the InChIkey KDTSHFARGAKYJN-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)
SMILES CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O)C(C(=O)NCCC(=O)NCCS)O
InChI Key KDTSHFARGAKYJN-UHFFFAOYSA-N
Molecular Formula C21H35N7O13P2S
Exact Mass 687.564 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-RIKEN_ReSpect-PT201590
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T21:19:59.449668
MetadataModified 2025-02-09T19:06:16.194688
MetadataPublished 2008-07-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
60023410 NMRShiftDB
537239 eMolecules
642 PubChem
PD042265 ProbesDrugs
SCHEMBL15362468 SureChEMBL
The data in this table is sourced from UniChem at EBI.