Structure Database (LMSD)

Systematic Name
Fucα1-3GlcNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0506AV08
Formula
C76H138N2O27
Exact Mass
Calculate m/z
1510.948703
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)
MSLDMFKQOIFXGJ-PCJRFVSCSA-N
InChi (Click to copy)
InChI=1S/C76H138N2O27/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-56(85)78-50(51(84)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)47-96-73-65(93)63(91)68(55(46-82)101-73)102-75-67(95)71(61(89)54(45-81)99-75)105-76-66(94)70(60(88)53(44-80)100-76)104-72-57(77-49(4)83)69(59(87)52(43-79)98-72)103-74-64(92)62(90)58(86)48(3)97-74/h19-20,39,41,48,50-55,57-76,79-82,84,86-95H,5-18,21-38,40,42-47H2,1-4H3,(H,77,83)(H,78,85)/b20-19-,41-39+/t48-,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-/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](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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44261611

Calculated Physicochemical Properties

Heavy Atoms 105
Rings 5
Aromatic Rings 0
Rotatable Bonds 54
Van der Waals Molecular Volume 1510.33
Topological Polar Surface Area 464.30
Hydrogen Bond Donors 17
Hydrogen Bond Acceptors 27
logP 12.69
Molar Refractivity 401.26

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Created at
-
Updated at
26th Jul 2021