D-Pantothenic acid calcium salt hydrate

• CAS: 331748-07-3
• Catalog Number: ACM331748073
• Category: Other Products
• Molecular Weight: 494.5g/mol
• Molecular Formula: C18H34CaN2O11
• IUPAC Name: calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;hydrate
• SMILES: CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.O.[Ca+2]
• InChI: InChI=1S/2C9H17NO5.Ca.H₂O/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);;1H2/q;;+2;/p-2/t2*7-;;/m00../s1
• InChI Key: KUKRZUPDYACRAM-GXIDORRSSA-L
• Complexity: 534
• Covalently-Bonded Unit Count: 4
• EC Number: 205-278-9
• Exact Mass: 494.178851g/mol
• Formal Charge: 0
• H-Bond Acceptor: 11
• H-Bond Donor: 7
• Heavy Atom Count: 32
• Monoisotopic Mass: 494.178851g/mol
• Rotatable Bond Count: 14