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CHEBI:180950 - Calcium DL-pantothenate

Default Structure
ChEBI IDCHEBI:180950
ChEBI NameCalcium DL-pantothenate
Stars
SubmitterMetaboLights
DownloadsMolfile
Formula2C9H16NO5.Ca
Net Charge0
Average Mass476.536
Monoisotopic Mass476.16829
SMILESCC(C)(CO)C(O)C(=O)NCCC(=O)[O-].CC(C)(CO)C(O)C(=O)NCCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C9H17NO5.Ca/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;+2/p-2
InChIKeyFAPWYRCQGJNNSJ-UHFFFAOYSA-L
ChEBI Ontology
Outgoing Relation(s)
Calcium DL-pantothenate (CHEBI:180950) has functional parent β-amino acid (CHEBI:33706)
Calcium DL-pantothenate (CHEBI:180950) is a organonitrogen compound (CHEBI:35352)
Calcium DL-pantothenate (CHEBI:180950) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
calcium;3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate
Manual XrefsDatabases
2434ChemSpider
D03300KEGG DRUG
Registry NumbersSources
CAS:6381-63-1ChemIDplus