N-ACETYLNEURAMINOYLLACTOSE

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

Structure

InChI Key OIZGSVFYNBZVIK-FHHHURIISA-N
Smiles CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
InChI
InChI=1S/C23H39NO19/c1-7(29)24-13-8(30)2-23(22(38)39,42-19(13)15(35)10(32)4-26)43-20-16(36)12(6-28)40-21(17(20)37)41-18(11(33)5-27)14(34)9(31)3-25/h3,8-21,26-28,30-37H,2,4-6H2,1H3,(H,24,29)(H,38,39)/t8-,9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19+,20-,21-,23-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H39N1O19
Molecular Weight 633.21
AlogP -7.54
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 13.0
Number of Rotational Bond 15.0
Polar Surface Area 346.41
Heavy Atoms 43.0

Cross References

Resources Reference
CAS NUMBER 35890-38-1
NORMAN SUSDAT
CONTENTS