LIPID MAPS

Systematic Name

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

Synonyms

LM ID

LMSP0505CO04

Formula

C₁₀₆H₁₈₈N₄O₅₃

Exact Mass

Calculate m/z

2365.213891

Sum Composition

Hex(7)-HexNAc(3)-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)

NWYCLMNQEYQKDI-VZYDJOBDSA-N

InChi (Click to copy)

InChI=1S/C106H188N4O53/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-66(124)110-54(55(123)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)49-144-100-84(139)81(136)92(64(48-119)154-100)159-105-85(140)93(72(127)58(42-113)150-105)160-98-68(108-52(4)121)78(133)91(63(47-118)152-98)158-106-88(143)96(161-99-69(109-53(5)122)77(132)90(62(46-117)153-99)157-104-87(142)95(74(129)60(44-115)149-104)163-102-83(138)80(135)71(126)57(41-112)147-102)75(130)65(155-106)50-145-97-67(107-51(3)120)76(131)89(61(45-116)151-97)156-103-86(141)94(73(128)59(43-114)148-103)162-101-82(137)79(134)70(125)56(40-111)146-101/h36,38,54-65,67-106,111-119,123,125-143H,6-35,37,39-50H2,1-5H3,(H,107,120)(H,108,121)(H,109,122)(H,110,124)/b38-36+/t54-,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,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-,96-,97+,98-,99-,100+,101+,102+,103-,104-,105-,106-/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC