9-O-ACETYL-N-ACETYLNEURAMINIC ACID

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

Structure

InChI Key NYWZBRWKDRMPAS-GRRZBWEESA-N
Smiles CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)COC(C)=O)C(O)=O
InChI
InChI=1S/C13H21NO10/c1-5(15)14-9-7(17)3-13(22,12(20)21)24-11(9)10(19)8(18)4-23-6(2)16/h7-11,17-19,22H,3-4H2,1-2H3,(H,14,15)(H,20,21)/t7-,8+,9+,10+,11+,13-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H21N1O10
Molecular Weight 351.12
AlogP -2.46
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 186.34
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 55717-54-9
NORMAN SUSDAT
CONTENTS