Structure Database (LMSD)

Systematic Name
Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0502AM02
Formula
C66H121NO28
Exact Mass
Calculate m/z
1375.807519
Sum Composition
Hex(5)-Cer 36:1;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)
JZKYCLMHNSRMSN-IPSUMQLCSA-N
InChi (Click to copy)
InChI=1S/C66H121NO28/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-46(74)67-39(40(73)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)38-86-62-54(82)51(79)58(44(36-71)90-62)92-64-55(83)52(80)59(45(37-72)91-64)93-65-56(84)61(49(77)42(34-69)88-65)95-66-57(85)60(48(76)43(35-70)89-66)94-63-53(81)50(78)47(75)41(33-68)87-63/h29,31,39-45,47-66,68-73,75-85H,3-28,30,32-38H2,1-2H3,(H,67,74)/b31-29+/t39-,40+,41+,42+,43+,44+,45+,47-,48-,49-,50-,51+,52+,53+,54+,55+,56+,57+,58+,59-,60-,61-,62+,63+,64-,65+,66+/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44260261

Calculated Physicochemical Properties

Heavy Atoms 95
Rings 5
Aromatic Rings 0
Rotatable Bonds 47
Van der Waals Molecular Volume 1340.40
Topological Polar Surface Area 475.66
Hydrogen Bond Donors 18
Hydrogen Bond Acceptors 28
logP 8.91
Molar Refractivity 354.72

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Created at
-
Updated at
26th Jul 2021