Dataset

Inosine-5'-diphosphate

This MassBank record with Accession MSBNK-RIKEN-PR100572 contains the MS2 mass spectrum of Inosine-5'-diphosphate with the InChIkey JPXZQMKKFWMMGK-KQYNXXCUSA-N.

Chemical Info

InChI	InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
SMILES	O=C(N3)c(n2)c(N=C3)n(c2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)1
InChI Key	JPXZQMKKFWMMGK-KQYNXXCUSA-N
Molecular Formula	C10H14N4O11P2
Exact Mass	428.013 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR100572
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T20:03:01.172478
MetadataModified	2025-02-09T17:55:58.142252
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
30092	Brenda
9455	Brenda
F15JU6D39T	FDA SRS
ZINC000004261903	ZINC
MTBLC17808	Metabolights
444	Brenda
60020946	NMRShiftDB
SCHEMBL24059885	SureChEMBL
103910001	PubChem: Thomson Pharma
86-04-4	ACToR
42599-71-3	ACToR
14856407	PubChem: Thomson Pharma
SCHEMBL162914	SureChEMBL
17808	ChEBI
IDP	PDBe
C00104	KEGG Ligand
CHEMBL1233551	ChEMBL
J38.561A	Nikkaji
DTXSID90235329	EPA CompTox Dashboard
135398651	PubChem
The data in this table is sourced from UniChem at EBI.