Structure Database (LMSD)

Common Name
Sialyl-Lea(d18:1/22:0)
Systematic Name
NeuAcα2-3Galβ1-3(Fucα1-4)GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601CH04
Formula
C83H149N3O35
Exact Mass
Calculate m/z
1747.997172
Sum Composition
Hex(3)-HexNAc-Fuc-NeuAc-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]
Acidic glycosphingolipids [SP06]
Gangliosides [SP0601]

String Representations

InChiKey (Click to copy)
ZVJOVAZMGYFSAT-VUMQOEPSSA-N
InChi (Click to copy)
InChI=1S/C83H149N3O35/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-58(97)86-50(51(94)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)46-110-78-68(105)65(102)72(55(43-89)114-78)117-80-69(106)66(103)71(56(44-90)115-80)116-77-60(85-49(5)93)75(73(57(45-91)113-77)118-79-67(104)64(101)61(98)47(3)111-79)119-81-70(107)76(63(100)54(42-88)112-81)121-83(82(108)109)40-52(95)59(84-48(4)92)74(120-83)62(99)53(96)41-87/h36,38,47,50-57,59-81,87-91,94-96,98-107H,6-35,37,39-46H2,1-5H3,(H,84,92)(H,85,93)(H,86,97)(H,108,109)/b38-36+/t47-,50+,51-,52+,53-,54-,55-,56-,57-,59-,60-,61-,62-,63+,64-,65-,66-,67+,68-,69-,70-,71+,72-,73+,74-,75-,76+,77+,78-,79-,80+,81+,83+/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262431

Calculated Physicochemical Properties

Heavy Atoms 121
Rings 6
Aromatic Rings 0
Rotatable Bonds 58
Van der Waals Molecular Volume 1697.75
Topological Polar Surface Area 611.92
Hydrogen Bond Donors 22
Hydrogen Bond Acceptors 35
logP 10.53
Molar Refractivity 447.88

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Created at
-
Updated at
26th Jul 2021