Structure Database (LMSD)

Systematic Name
Galβ1-4GlcNAcβ1-3Galα1-3(GalNAcβ1-4)Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0506BH02
Formula
C76H137N3O33
Exact Mass
Calculate m/z
1619.913442
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)
UIPKEWGMOJEDDS-DWHOPKNVSA-N
InChi (Click to copy)
InChI=1S/C76H137N3O33/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(89)79-44(45(88)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-101-73-63(98)61(96)67(50(39-84)106-73)109-76-65(100)70(68(51(40-85)107-76)110-71-53(77-42(3)86)58(93)55(90)46(35-80)102-71)112-75-64(99)69(57(92)48(37-82)104-75)111-72-54(78-43(4)87)59(94)66(49(38-83)105-72)108-74-62(97)60(95)56(91)47(36-81)103-74/h31,33,44-51,53-76,80-85,88,90-100H,5-30,32,34-41H2,1-4H3,(H,77,86)(H,78,87)(H,79,89)/b33-31+/t44-,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+,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](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[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]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44261685

Calculated Physicochemical Properties

Heavy Atoms 112
Rings 6
Aromatic Rings 0
Rotatable Bonds 52
Van der Waals Molecular Volume 1561.71
Topological Polar Surface Area 574.62
Hydrogen Bond Donors 21
Hydrogen Bond Acceptors 33
logP 8.73
Molar Refractivity 413.60

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Created at
-
Updated at
26th Jul 2021