N-ACETYL-D-GALACTOSAMINE 6-SULFATE

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00331482

Structure

InChI Key WJFVEEAIYIOATH-JAJWTYFOSA-N
Smiles CC(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@H](O)[C@@H]1O
InChI
InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6+,7-,8-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H15NO9S
Molecular Weight 301.05
AlogP -2.41
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 166.11
Heavy Atoms 19.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 440271
CONTENTS