Structure Database (LMSD)

Systematic Name
NeuAcα2-3Galβ1-3(Fucα1-4)GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601DM04
Formula
C91H162N4O40
Exact Mass
Calculate m/z
1951.076546
Sum Composition
Hex(3)-HexNAc(2)-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)
KWLAFISCUGIHKP-RCPVEJDTSA-N
InChi (Click to copy)
InChI=1S/C91H162N4O40/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-62(107)95-53(54(104)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)47-122-86-75(117)73(115)78(59(45-99)128-86)130-88-76(118)82(70(112)61(129-88)48-123-84-64(93-51(5)102)71(113)68(110)57(43-97)125-84)133-85-65(94-52(6)103)81(79(60(46-100)127-85)131-87-74(116)72(114)66(108)49(3)124-87)132-89-77(119)83(69(111)58(44-98)126-89)135-91(90(120)121)41-55(105)63(92-50(4)101)80(134-91)67(109)56(106)42-96/h37,39,49,53-61,63-89,96-100,104-106,108-119H,7-36,38,40-48H2,1-6H3,(H,92,101)(H,93,102)(H,94,103)(H,95,107)(H,120,121)/b39-37+/t49-,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+,91+/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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[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]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262647

Calculated Physicochemical Properties

Heavy Atoms 135
Rings 7
Aromatic Rings 0
Rotatable Bonds 62
Van der Waals Molecular Volume 1876.10
Topological Polar Surface Area 702.01
Hydrogen Bond Donors 25
Hydrogen Bond Acceptors 40
logP 10.21
Molar Refractivity 495.16

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Created at
-
Updated at
26th Jul 2021