Structure Database (LMSD)

Systematic Name
Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0502AM01
Formula
C64H117NO28
Exact Mass
Calculate m/z
1347.776219
Sum Composition
Hex(5)-Cer 34:1;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)
NOERTIVWFGZQOO-XVYOZMTJSA-N
InChi (Click to copy)
InChI=1S/C64H117NO28/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(71)37(65-44(72)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-84-60-52(80)49(77)56(42(34-69)88-60)90-62-53(81)50(78)57(43(35-70)89-62)91-63-54(82)59(47(75)40(32-67)86-63)93-64-55(83)58(46(74)41(33-68)87-64)92-61-51(79)48(76)45(73)39(31-66)85-61/h27,29,37-43,45-64,66-71,73-83H,3-26,28,30-36H2,1-2H3,(H,65,72)/b29-27+/t37-,38+,39+,40+,41+,42+,43+,45-,46-,47-,48-,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]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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44260260

Calculated Physicochemical Properties

Heavy Atoms 93
Rings 5
Aromatic Rings 0
Rotatable Bonds 45
Van der Waals Molecular Volume 1305.80
Topological Polar Surface Area 475.66
Hydrogen Bond Donors 18
Hydrogen Bond Acceptors 28
logP 8.13
Molar Refractivity 345.48

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Created at
-
Updated at
26th Jul 2021