Structure Database (LMSD)

Systematic Name
GalNAcβ1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0502AP03
Formula
C70H128N2O28
Exact Mass
Calculate m/z
1444.865368
Sum Composition
Hex(4)-HexNAc-Cer 38:1;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)
LGDJNALFWXBXTO-UUTOKXJUSA-N
InChi (Click to copy)
InChI=1S/C70H128N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-50(80)72-43(44(79)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)41-91-67-58(87)56(85)62(48(39-76)95-67)97-68-59(88)57(86)63(49(40-77)96-68)98-69-61(90)65(54(83)47(38-75)93-69)100-70-60(89)64(53(82)46(37-74)94-70)99-66-51(71-42(3)78)55(84)52(81)45(36-73)92-66/h32,34,43-49,51-70,73-77,79,81-90H,4-31,33,35-41H2,1-3H3,(H,71,78)(H,72,80)/b34-32+/t43-,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+/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](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44260286

Calculated Physicochemical Properties

Heavy Atoms 100
Rings 5
Aromatic Rings 0
Rotatable Bonds 50
Van der Waals Molecular Volume 1417.96
Topological Polar Surface Area 484.53
Hydrogen Bond Donors 18
Hydrogen Bond Acceptors 28
logP 9.83
Molar Refractivity 375.55

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Created at
-
Updated at
26th Jul 2021