LIPID MAPS

Systematic Name

Galα1-3Galβ1-4GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0505BW04

Formula

C₁₀₈H₁₉₁N₅O₅₃

Exact Mass

Calculate m/z

2406.24044

Sum Composition

Hex(6)-HexNAc(4)-Cer 40:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

UOZBHXMQBOVAGY-UMPDUMGNSA-N

InChi (Click to copy)

InChI=1S/C108H191N5O53/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-68(128)113-56(57(127)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)50-147-103-86(142)84(140)94(66(49-122)157-103)162-107-88(144)96(76(132)61(44-117)153-107)164-100-70(110-53(4)124)80(136)91(63(46-119)154-100)159-105-87(143)95(75(131)60(43-116)151-105)163-101-71(111-54(5)125)82(138)93(65(48-121)155-101)161-108-90(146)98(78(134)67(158-108)51-148-99-69(109-52(3)123)79(135)73(129)58(41-114)149-99)165-102-72(112-55(6)126)81(137)92(64(47-120)156-102)160-106-89(145)97(77(133)62(45-118)152-106)166-104-85(141)83(139)74(130)59(42-115)150-104/h37,39,56-67,69-108,114-122,127,129-146H,7-36,38,40-51H2,1-6H3,(H,109,123)(H,110,124)(H,111,125)(H,112,126)(H,113,128)/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+,104+,105-,106-,107-,108-/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]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(=O)C)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[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