Structure Database (LMSD)

Systematic Name
Galα1-4GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0502BA04
Formula
C72H132N2O28
Exact Mass
Calculate m/z
1472.896668
Sum Composition
Hex(4)-HexNAc-Cer 40:1;O2
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502]

String Representations

InChiKey (Click to copy)
CYIAAUYUSUFCKK-DBNXYPSZSA-N
InChi (Click to copy)
InChI=1S/C72H132N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-52(82)74-45(46(81)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)43-93-69-61(90)58(87)65(50(41-78)97-69)100-71-62(91)59(88)66(51(42-79)98-71)101-72-63(92)67(55(84)48(39-76)95-72)102-68-53(73-44(3)80)56(85)64(49(40-77)96-68)99-70-60(89)57(86)54(83)47(38-75)94-70/h34,36,45-51,53-72,75-79,81,83-92H,4-33,35,37-43H2,1-3H3,(H,73,80)(H,74,82)/b36-34+/t45-,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-,72+/m0/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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44260375

Calculated Physicochemical Properties

Heavy Atoms 102
Rings 5
Aromatic Rings 0
Rotatable Bonds 52
Van der Waals Molecular Volume 1452.56
Topological Polar Surface Area 484.53
Hydrogen Bond Donors 18
Hydrogen Bond Acceptors 28
logP 10.61
Molar Refractivity 384.78

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Created at
-
Updated at
26th Jul 2021