LIPID MAPS

Systematic Name

Galα1-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0505CO05

Formula

C₁₀₈H₁₉₂N₄O₅₃

Exact Mass

Calculate m/z

2393.245191

Sum Composition

Hex(7)-HexNAc(3)-Cer 42:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

OGETWKKDSJEDQB-RKXQPONDSA-N

InChi (Click to copy)

InChI=1S/C108H192N4O53/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-68(126)112-56(57(125)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)51-146-102-86(141)83(138)94(66(50-121)156-102)161-107-87(142)95(74(129)60(44-115)152-107)162-100-70(110-54(4)123)80(135)93(65(49-120)154-100)160-108-90(145)98(163-101-71(111-55(5)124)79(134)92(64(48-119)155-101)159-106-89(144)97(76(131)62(46-117)151-106)165-104-85(140)82(137)73(128)59(43-114)149-104)77(132)67(157-108)52-147-99-69(109-53(3)122)78(133)91(63(47-118)153-99)158-105-88(143)96(75(130)61(45-116)150-105)164-103-84(139)81(136)72(127)58(42-113)148-103/h38,40,56-67,69-108,113-121,125,127-145H,6-37,39,41-52H2,1-5H3,(H,109,122)(H,110,123)(H,111,124)(H,112,126)/b40-38+/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]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](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[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](O)[C@H]7O)[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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC