Structure Database (LMSD)

Common Name
sLea-x(d18:1/18:0)
Systematic Name
NeuAcα2-3Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601EN02
Formula
C99H174N4O49
Exact Mass
Calculate m/z
2203.124681
Sum Composition
Hex(4)-HexNAc(2)-Fuc(2)-NeuAc-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]
Acidic glycosphingolipids [SP06]
Gangliosides [SP0601]

String Representations

InChiKey (Click to copy)
BKPXNHDFJKRROY-NDDQKIGOSA-N
InChi (Click to copy)
InChI=1S/C99H174N4O49/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-62(117)103-52(53(114)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)46-135-92-77(129)74(126)81(59(43-108)143-92)144-95-78(130)87(69(121)56(40-105)138-95)149-90-64(101-50(6)112)85(147-94-76(128)73(125)67(119)48(4)137-94)83(61(45-110)142-90)146-96-79(131)88(70(122)57(41-106)139-96)150-91-65(102-51(7)113)86(82(60(44-109)141-91)145-93-75(127)72(124)66(118)47(3)136-93)148-97-80(132)89(71(123)58(42-107)140-97)152-99(98(133)134)38-54(115)63(100-49(5)111)84(151-99)68(120)55(116)39-104/h34,36,47-48,52-61,63-97,104-110,114-116,118-132H,8-33,35,37-46H2,1-7H3,(H,100,111)(H,101,112)(H,102,113)(H,103,117)(H,133,134)/b36-34+/t47-,48-,52+,53-,54+,55-,56-,57-,58-,59-,60-,61-,63-,64-,65-,66-,67-,68-,69+,70+,71+,72-,73-,74-,75+,76+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87+,88+,89+,90+,91+,92-,93-,94-,95+,96+,97+,99+/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](O[C@@H]3O[C@H](CO)[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]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C7)C(O)=O)[C@H]6O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262853

Calculated Physicochemical Properties

Heavy Atoms 152
Rings 9
Aromatic Rings 0
Rotatable Bonds 63
Van der Waals Molecular Volume 2068.89
Topological Polar Surface Area 844.22
Hydrogen Bond Donors 30
Hydrogen Bond Acceptors 49
logP 8.48
Molar Refractivity 546.16

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Created at
-
Updated at
26th Jul 2021