CALCIUM PANTETHEINE SULFONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
UNII 9TK73A4X7E
EPA CompTox DTXSID70956141

Structure

InChI Key XZYZGXXLESEEBE-UHFFFAOYSA-N
Smiles [Ca++].CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS[S]([O-])(=O)=O.CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS[S]([O-])(=O)=O
InChI
InChI=1S/2C11H22N2O7S2.Ca/c2*1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-21-22(18,19)20;/h2*9,14,16H,3-7H2,1-2H3,(H,12,15)(H,13,17)(H,18,19,20);/q;;+2/p-2/t2*9-;/m00./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H22N2O7S2
Molecular Weight 754.12
AlogP -2.37
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 20.0
Polar Surface Area 325.68
Heavy Atoms 45.0

Cross References

Resources Reference
CAS NUMBER 34644-00-3
NORMAN SUSDAT
FDA SRS 9TK73A4X7E
ChemSpider 7995908.0
CONTENTS