Structure Database (LMSD)

Systematic Name
Galβ1-4(Fucα1-3)GlcNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0506AW03
Formula
C76H138N2O32
Exact Mass
Calculate m/z
1590.923278
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)
UDPYUQIIVHNKTM-LTHXJEDSSA-N
InChi (Click to copy)
InChI=1S/C76H138N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-52(86)78-45(46(85)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-99-72-63(96)60(93)66(50(40-82)105-72)106-75-65(98)70(57(90)49(39-81)102-75)110-76-64(97)69(56(89)48(38-80)103-76)109-71-53(77-44(4)84)68(108-73-61(94)58(91)54(87)43(3)100-73)67(51(41-83)104-71)107-74-62(95)59(92)55(88)47(37-79)101-74/h33,35,43,45-51,53-76,79-83,85,87-98H,5-32,34,36-42H2,1-4H3,(H,77,84)(H,78,86)/b35-33+/t43-,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-/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](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]5O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44261614

Calculated Physicochemical Properties

Heavy Atoms 110
Rings 6
Aromatic Rings 0
Rotatable Bonds 52
Van der Waals Molecular Volume 1544.56
Topological Polar Surface Area 545.52
Hydrogen Bond Donors 20
Hydrogen Bond Acceptors 32
logP 10.11
Molar Refractivity 409.33

Admin

Created at
-
Updated at
26th Jul 2021