Structure Database (LMSD)

Systematic Name
Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0502AL04
Formula
C64H119NO23
Exact Mass
Calculate m/z
1269.817294
Sum Composition
Hex(4)-Cer 40:1;O2
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]
Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502]

Reactions

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ⓘ Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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Reactions graph legend

String Representations

InChiKey (Click to copy)
LSEGMDSAFLSRLN-OWFIOSLKSA-N
InChi (Click to copy)
InChI=1S/C64H119NO23/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-48(71)65-42(43(70)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)41-81-61-55(78)52(75)58(46(39-68)84-61)86-63-56(79)53(76)59(47(40-69)85-63)87-64-57(80)60(50(73)45(38-67)83-64)88-62-54(77)51(74)49(72)44(37-66)82-62/h33,35,42-47,49-64,66-70,72-80H,3-32,34,36-41H2,1-2H3,(H,65,71)/b35-33+/t42-,43+,44+,45+,46+,47+,49-,50-,51-,52+,53+,54+,55+,56+,57+,58+,59-,60-,61+,62+,63-,64+/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]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44260255

Calculated Physicochemical Properties

Heavy Atoms 88
Rings 4
Aromatic Rings 0
Rotatable Bonds 48
Van der Waals Molecular Volume 1274.21
Topological Polar Surface Area 394.44
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 23
logP 10.92
Molar Refractivity 337.50

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Created at
-
Updated at
26th Jul 2021