Structure Database (LMSD)

Systematic Name
Galα1-3(Fucα1-2)Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0503AK02
Formula
Exact Mass
Calculate m/z
1562.891978
Sum Composition
Status
Active (generated by computational methods)

Classification

String Representations

InChiKey (Click to copy)
UEBZGEPAAZHJIJ-GHZFVGFHSA-N
InChi (Click to copy)
InChI=1S/C74H134N2O32/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(84)76-43(44(83)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-97-70-62(95)58(91)65(48(38-80)102-70)105-73-63(96)59(92)64(49(39-81)103-73)104-69-51(75-42(4)82)66(54(87)46(36-78)99-69)106-74-68(108-71-60(93)56(89)52(85)41(3)98-71)67(55(88)47(37-79)101-74)107-72-61(94)57(90)53(86)45(35-77)100-72/h31,33,41,43-49,51-74,77-81,83,85-96H,5-30,32,34-40H2,1-4H3,(H,75,82)(H,76,84)/b33-31+/t41-,43+,44-,45-,46-,47-,48-,49-,51-,52-,53+,54+,55+,56-,57+,58-,59-,60+,61-,62-,63-,64+,65-,66-,67+,68-,69+,70-,71-,72-,73+,74+/m1/s1
SMILES (Click to copy)
[C@](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]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 108
Rings 6
Aromatic Rings 0
Rotatable Bonds 50
Van der Waals Molecular Volume 1509.96
Topological Polar Surface Area 545.52
Hydrogen Bond Donors 20
Hydrogen Bond Acceptors 32
logP 9.33
Molar Refractivity 400.10

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Created at
-
Updated at
26th Jul 2021