Structure Database (LMSD)

Systematic Name
Fucα1-3GlcNAcβ1-3Galα1-3(GalNAcβ1-4)Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0506BI01
Formula
C74H133N3O32
Exact Mass
Calculate m/z
1575.887227
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)
CQIWBVKYJLIGJE-VWJUOVCRSA-N
InChi (Click to copy)
InChI=1S/C74H133N3O32/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-44(85)43(77-50(86)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)39-98-71-61(95)59(93)64(48(37-81)103-71)105-74-63(97)68(65(49(38-82)104-74)106-69-51(75-41(4)83)57(91)54(88)45(34-78)100-69)109-73-62(96)67(56(90)47(36-80)102-73)108-70-52(76-42(5)84)66(55(89)46(35-79)101-70)107-72-60(94)58(92)53(87)40(3)99-72/h30,32,40,43-49,51-74,78-82,85,87-97H,6-29,31,33-39H2,1-5H3,(H,75,83)(H,76,84)(H,77,86)/b32-30+/t40-,43+,44-,45-,46-,47-,48-,49-,51-,52-,53-,54+,55-,56+,57-,58-,59-,60+,61-,62-,63-,64-,65+,66-,67+,68-,69+,70+,71-,72-,73-,74+/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]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](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)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44261692

Calculated Physicochemical Properties

Heavy Atoms 109
Rings 6
Aromatic Rings 0
Rotatable Bonds 49
Van der Waals Molecular Volume 1518.32
Topological Polar Surface Area 554.39
Hydrogen Bond Donors 20
Hydrogen Bond Acceptors 32
logP 8.70
Molar Refractivity 402.46

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Created at
-
Updated at
26th Jul 2021