Structure Database (LMSD)

Systematic Name
Galα1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0506AN06
Formula
C76H140N2O28
Exact Mass
Calculate m/z
1528.959268
Sum Composition
Hex(4)-HexNAc-Cer 44:1;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]
Galalpha1-3Galbeta1-4Glc- (Isoglobo series) [SP0506]

String Representations

InChiKey (Click to copy)
WHEVHDOJWJGXCJ-VFRQEIPPSA-N
InChi (Click to copy)
InChI=1S/C76H140N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-56(85)78-49(50(84)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)46-97-73-67(95)64(92)70(54(45-82)102-73)105-76-68(96)71(106-75-66(94)63(91)59(87)52(43-80)100-75)60(88)55(103-76)47-98-72-57(77-48(3)83)61(89)69(53(44-81)101-72)104-74-65(93)62(90)58(86)51(42-79)99-74/h38,40,49-55,57-76,79-82,84,86-96H,4-37,39,41-47H2,1-3H3,(H,77,83)(H,78,85)/b40-38+/t49-,50+,51+,52+,53+,54+,55+,57+,58-,59-,60-,61+,62-,63-,64+,65+,66+,67+,68+,69+,70+,71-,72+,73+,74-,75+,76-/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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44261921

Calculated Physicochemical Properties

Heavy Atoms 106
Rings 5
Aromatic Rings 0
Rotatable Bonds 56
Van der Waals Molecular Volume 1521.76
Topological Polar Surface Area 484.53
Hydrogen Bond Donors 18
Hydrogen Bond Acceptors 28
logP 12.17
Molar Refractivity 403.25

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Created at
-
Updated at
26th Jul 2021