Structure Database (LMSD)

Systematic Name
NeuAcα2-6Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601GT04
Formula
C105H185N5O51
Exact Mass
Calculate m/z
2332.20366
Sum Composition
Hex(5)-HexNAc(3)-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)
IETQCSXJXMZIAB-ODKZRKDRSA-N
InChi (Click to copy)
InChI=1S/C105H185N5O51/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-68(126)110-56(57(123)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)50-144-99-84(138)82(136)91(66(49-118)152-99)157-103-87(141)95(77(131)62(45-114)148-103)160-98-72(109-55(6)122)80(134)90(65(48-117)151-98)156-102-86(140)94(76(130)61(44-113)147-102)159-97-71(108-54(5)121)79(133)89(64(47-116)150-97)155-101-85(139)93(75(129)60(43-112)146-101)158-96-70(107-53(4)120)78(132)88(63(46-115)149-96)154-100-83(137)81(135)74(128)67(153-100)51-145-105(104(142)143)41-58(124)69(106-52(3)119)92(161-105)73(127)59(125)42-111/h37,39,56-67,69-103,111-118,123-125,127-141H,7-36,38,40-51H2,1-6H3,(H,106,119)(H,107,120)(H,108,121)(H,109,122)(H,110,126)(H,142,143)/b39-37+/t56-,57+,58-,59+,60+,61+,62+,63+,64+,65+,66+,67+,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-,98-,99+,100-,101-,102-,103-,105+/m0/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](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO[C@]9(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C9)C(O)=O)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7NC(=O)C)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[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
44263271

Calculated Physicochemical Properties

Heavy Atoms 161
Rings 9
Aromatic Rings 0
Rotatable Bonds 70
Van der Waals Molecular Volume 2198.63
Topological Polar Surface Area 893.55
Hydrogen Bond Donors 32
Hydrogen Bond Acceptors 51
logP 8.70
Molar Refractivity 580.03

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Created at
-
Updated at
26th Jul 2021