Structure Database (LMSD)

Common Name
sLea-x(d18:1/16:0)
Systematic Name
NeuAcα2-3Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601EN01
Formula
C97H170N4O49
Exact Mass
Calculate m/z
2175.093381
Sum Composition
Hex(4)-HexNAc(2)-Fuc(2)-NeuAc-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]
Acidic glycosphingolipids [SP06]
Gangliosides [SP0601]

String Representations

InChiKey (Click to copy)
SWSVWWFDYBJKAT-BYWCQFAHSA-N
InChi (Click to copy)
InChI=1S/C97H170N4O49/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-51(112)50(101-60(115)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)44-133-90-75(127)72(124)79(57(41-106)141-90)142-93-76(128)85(67(119)54(38-103)136-93)147-88-62(99-48(6)110)83(145-92-74(126)71(123)65(117)46(4)135-92)81(59(43-108)140-88)144-94-77(129)86(68(120)55(39-104)137-94)148-89-63(100-49(7)111)84(80(58(42-107)139-89)143-91-73(125)70(122)64(116)45(3)134-91)146-95-78(130)87(69(121)56(40-105)138-95)150-97(96(131)132)36-52(113)61(98-47(5)109)82(149-97)66(118)53(114)37-102/h32,34,45-46,50-59,61-95,102-108,112-114,116-130H,8-31,33,35-44H2,1-7H3,(H,98,109)(H,99,110)(H,100,111)(H,101,115)(H,131,132)/b34-32+/t45-,46-,50+,51-,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-,84-,85+,86+,87+,88+,89+,90-,91-,92-,93+,94+,95+,97+/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262852

Calculated Physicochemical Properties

Heavy Atoms 150
Rings 9
Aromatic Rings 0
Rotatable Bonds 61
Van der Waals Molecular Volume 2034.29
Topological Polar Surface Area 844.22
Hydrogen Bond Donors 30
Hydrogen Bond Acceptors 49
logP 7.70
Molar Refractivity 536.92

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Created at
-
Updated at
26th Jul 2021