Dataset

D-Pantothenic acid hemicalcium salt, D-Pantothenic Acid, (R)-Pantothenate, (R)-(+)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine, Vitamin B5

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PS100608 contains the MS2 mass spectrum of D-Pantothenic acid hemicalcium salt, D-Pantothenic Acid, (R)-Pantothenate, (R)-(+)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine, Vitamin B5 with the InChIkey GHOKWGTUZJEAQD-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)
SMILES CC(C)(CO)C(C(=O)NCCC(=O)O)O
InChI Key GHOKWGTUZJEAQD-UHFFFAOYSA-N
Molecular Formula C9H17NO5
Exact Mass 219.237 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-PS100608
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T21:18:01.854978
MetadataModified 2025-02-09T19:06:17.420365
MetadataPublished 2009-02-09
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
MTBLC7916 Metabolights
988 PubChem
SCHEMBL5437 SureChEMBL
15121387 PubChem: Thomson Pharma
PD008877 ProbesDrugs
CHEMBL2110806 ChEMBL
599-54-2 ACToR
7916 ChEBI
249291 Brenda
HMDB0250782 Human Metabolome Database
DTXSID7047229 EPA CompTox Dashboard
66Y94D1203 FDA SRS
20249095 NMRShiftDB
J23.327G Nikkaji
The data in this table is sourced from UniChem at EBI.