Structure Database (LMSD)

Systematic Name
Galβ1-4(Fucα1-3)GlcNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0506AW06
Formula
C82H150N2O32
Exact Mass
Calculate m/z
1675.017178
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)
KSWIBZBSJGSOES-BXXCFUJBSA-N
InChi (Click to copy)
InChI=1S/C82H150N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(92)84-51(52(91)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-105-78-69(102)66(99)72(56(46-88)111-78)112-81-71(104)76(63(96)55(45-87)108-81)116-82-70(103)75(62(95)54(44-86)109-82)115-77-59(83-50(4)90)74(114-79-67(100)64(97)60(93)49(3)106-79)73(57(47-89)110-77)113-80-68(101)65(98)61(94)53(43-85)107-80/h39,41,49,51-57,59-82,85-89,91,93-104H,5-38,40,42-48H2,1-4H3,(H,83,90)(H,84,92)/b41-39+/t49-,51+,52-,53-,54-,55-,56-,57-,59-,60-,61+,62+,63+,64-,65+,66-,67+,68-,69-,70-,71-,72-,73-,74-,75+,76+,77+,78-,79-,80+,81+,82-/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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44261617

Calculated Physicochemical Properties

Heavy Atoms 116
Rings 6
Aromatic Rings 0
Rotatable Bonds 58
Van der Waals Molecular Volume 1648.36
Topological Polar Surface Area 545.52
Hydrogen Bond Donors 20
Hydrogen Bond Acceptors 32
logP 12.45
Molar Refractivity 437.03

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Created at
-
Updated at
26th Jul 2021