SIALOSYLPARAGLOBOSIDE

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

Structure

InChI Key OWMXULOUTAAVIX-HNZIOFRCSA-N
Smiles CCCCCCCCCCCCCCCCCC(=O)NC(CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@@H](O)[C@H](NC(C)=O)[C@H](O5)C(O)C(O)CO)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)C(O)C=C/CCCCCCCCCCCCC
InChI
InChI=1S/C73H131N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98-69-60(93)59(92)63(51(40-81)102-69)103-70-61(94)66(57(90)49(38-79)100-70)105-68-54(75-43(4)83)64(56(89)48(37-78)99-68)104-71-62(95)67(58(91)50(39-80)101-71)107-73(72(96)97)35-46(85)53(74-42(3)82)65(106-73)55(88)47(86)36-77/h31,33,44-51,53-71,77-81,84-86,88-95H,5-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H,96,97)/b33-31-/t44?,45?,46-,47?,48-,49-,50-,51-,53+,54-,55?,56+,57+,58+,59-,60-,61-,62-,63-,64-,65+,66+,67+,68+,69-,70+,71+,73+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C73H131N3O31
Molecular Weight 1545.88
AlogP 1.48
Hydrogen Bond Acceptor 30.0
Hydrogen Bond Donor 20.0
Number of Rotational Bond 52.0
Polar Surface Area 551.05
Heavy Atoms 107.0

Cross References

Resources Reference
CAS NUMBER 71833-57-3
NORMAN SUSDAT
CONTENTS