Structure Database (LMSD)

Systematic Name
Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0502AM03
Formula
C68H125NO28
Exact Mass
Calculate m/z
1403.838819
Sum Composition
Hex(5)-Cer 38:1;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 graph legend

String Representations

InChiKey (Click to copy)
ZMPUXSRRYNMMGF-HSZGWJKQSA-N
InChi (Click to copy)
InChI=1S/C68H125NO28/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-48(76)69-41(42(75)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)40-88-64-56(84)53(81)60(46(38-73)92-64)94-66-57(85)54(82)61(47(39-74)93-66)95-67-58(86)63(51(79)44(36-71)90-67)97-68-59(87)62(50(78)45(37-72)91-68)96-65-55(83)52(80)49(77)43(35-70)89-65/h31,33,41-47,49-68,70-75,77-87H,3-30,32,34-40H2,1-2H3,(H,69,76)/b33-31+/t41-,42+,43+,44+,45+,46+,47+,49-,50-,51-,52-,53+,54+,55+,56+,57+,58+,59+,60+,61-,62-,63-,64+,65+,66-,67+,68+/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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44260262

Calculated Physicochemical Properties

Heavy Atoms 97
Rings 5
Aromatic Rings 0
Rotatable Bonds 49
Van der Waals Molecular Volume 1375.00
Topological Polar Surface Area 475.66
Hydrogen Bond Donors 18
Hydrogen Bond Acceptors 28
logP 9.69
Molar Refractivity 363.95

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Created at
-
Updated at
26th Jul 2021