MONOFUCO-LACTO-N-HEXAOSE

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

Structure

InChI Key GKEWHGPIQCSUCC-JJGOEJEFSA-N
Smiles C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](C[C@H](CO)[C@H]2O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)OO[C@H]4O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)C(O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@@H](O)[C@H](O)[C@@H]1O
InChI
InChI=1S/C46H78N2O35/c1-11-23(59)28(64)31(67)42(72-11)79-39-21(47-12(2)55)17(4-14(5-49)36(39)76-43-32(68)29(65)25(61)18(8-52)74-43)82-83-46-35(71)40(34(70)45(81-46)77-37(16(58)7-51)24(60)15(57)6-50)80-41-22(48-13(3)56)38(27(63)20(10-54)73-41)78-44-33(69)30(66)26(62)19(9-53)75-44/h6,11,14-46,49,51-54,57-71H,4-5,7-10H2,1-3H3,(H,47,55)(H,48,56)/t11-,14+,15-,16+,17+,18+,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29-,30-,31-,32+,33+,34+,35+,36+,37+,38?,39+,40+,41-,42-,43-,44-,45+,46+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C46H78N2O35
Molecular Weight 1218.44
AlogP -12.89
Hydrogen Bond Acceptor 35.0
Hydrogen Bond Donor 22.0
Number of Rotational Bond 24.0
Polar Surface Area 597.61
Heavy Atoms 83.0

Cross References

Resources Reference
CAS NUMBER 96656-34-7
NORMAN SUSDAT
CONTENTS