N-ACETYLNEURAMINOSYL(ALPHA2-6)LACTOSAMINE

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

Structure

InChI Key RPSBVJXBTXEJJG-LURNZOHQSA-N
Smiles CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
InChI
InChI=1S/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-21(13)15(34)10(33)4-28)42-6-12-16(35)18(37)19(38)23(44-12)45-20-11(5-29)43-22(39)14(17(20)36)27-8(2)31/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,21+,22+,23-,25+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H42N2O19
Molecular Weight 674.24
AlogP -6.4
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 13.0
Number of Rotational Bond 12.0
Polar Surface Area 350.93
Heavy Atoms 46.0

Cross References

Resources Reference
CAS NUMBER 64364-50-7
NORMAN SUSDAT
CONTENTS