GANGLIOSIDE, GD2

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

Structure

InChI Key FFILOTSTFMXQJC-QCFYAKGBSA-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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]4(C[C@@H](O)[C@H](N)[C@H](O4)C(O)C(O)CO[C@@]5(C[C@@H](O)[C@H](N)[C@H](O5)C(O)C(O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)C(O)C=CCCCCCCCCCCCCC
InChI
InChI=1S/C74H134N4O32/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-52(89)78-43(44(84)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)40-101-69-61(95)60(94)63(50(38-81)104-69)106-70-62(96)67(64(51(39-82)105-70)107-68-55(77-42(3)83)59(93)58(92)49(37-80)103-68)110-74(72(99)100)35-46(86)54(76)66(109-74)57(91)48(88)41-102-73(71(97)98)34-45(85)53(75)65(108-73)56(90)47(87)36-79/h30,32,43-51,53-70,79-82,84-88,90-96H,4-29,31,33-41,75-76H2,1-3H3,(H,77,83)(H,78,89)(H,97,98)(H,99,100)/b32-30+/t43?,44?,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+,73-,74+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C74H134N4O32
Molecular Weight 1590.9
AlogP -0.37
Hydrogen Bond Acceptor 32.0
Hydrogen Bond Donor 22.0
Number of Rotational Bond 54.0
Polar Surface Area 607.8
Heavy Atoms 110.0

Cross References

Resources Reference
CAS NUMBER 65988-71-8
NORMAN SUSDAT
CONTENTS