Structure Database (LMSD)

Common Name
Sialyl-Lea(d18:1/24:1(15Z))
Systematic Name
NeuAcα2-3Galβ1-3(Fucα1-4)GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0601CH07
Formula
C85H151N3O35
Exact Mass
Calculate m/z
1774.012822
Sum Composition
Hex(3)-HexNAc-Fuc-NeuAc-Cer 42:2;O2
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Acidic glycosphingolipids [SP06]
Gangliosides [SP0601]

String Representations

InChiKey (Click to copy)
SMZUVVKPYNWSBW-WPQBMMILSA-N
InChi (Click to copy)
InChI=1S/C85H151N3O35/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-60(99)88-52(53(96)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-112-80-70(107)67(104)74(57(45-91)116-80)119-82-71(108)68(105)73(58(46-92)117-82)118-79-62(87-51(5)95)77(75(59(47-93)115-79)120-81-69(106)66(103)63(100)49(3)113-81)121-83-72(109)78(65(102)56(44-90)114-83)123-85(84(110)111)42-54(97)61(86-50(4)94)76(122-85)64(101)55(98)43-89/h20-21,38,40,49,52-59,61-83,89-93,96-98,100-109H,6-19,22-37,39,41-48H2,1-5H3,(H,86,94)(H,87,95)(H,88,99)(H,110,111)/b21-20-,40-38+/t49-,52+,53-,54+,55-,56-,57-,58-,59-,61-,62-,63-,64-,65+,66-,67-,68-,69+,70-,71-,72-,73+,74-,75+,76-,77-,78+,79+,80-,81-,82+,83+,85+/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]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262434

Calculated Physicochemical Properties

Heavy Atoms 123
Rings 6
Aromatic Rings 0
Rotatable Bonds 59
Van der Waals Molecular Volume 1729.71
Topological Polar Surface Area 611.92
Hydrogen Bond Donors 22
Hydrogen Bond Acceptors 35
logP 11.09
Molar Refractivity 457.02

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Created at
-
Updated at
26th Jul 2021