LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3Galβ1-3GlcNAcβ1-3(GalNAcα1-3Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0504BK02

Formula

C₁₀₆H₁₈₆N₆O₅₃

Exact Mass

Calculate m/z

2391.204389

Sum Composition

Hex(5)-HexNAc(5)-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

String Representations

InChiKey (Click to copy)

LJSUJJOQWRGYJY-XFEXPUNYSA-N

InChi (Click to copy)

InChI=1S/C106H186N6O53/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-66(128)112-54(55(127)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)47-146-102-84(141)83(140)89(64(46-121)156-102)158-103-85(142)95(79(136)61(43-118)153-103)164-100-71(111-53(7)126)92(76(133)60(42-117)151-100)161-106-88(145)96(165-101-70(110-52(6)125)91(75(132)59(41-116)152-101)160-105-87(144)94(78(135)63(45-120)155-105)163-99-68(108-50(4)123)82(139)73(130)57(39-114)150-99)80(137)65(157-106)48-147-97-69(109-51(5)124)90(74(131)58(40-115)148-97)159-104-86(143)93(77(134)62(44-119)154-104)162-98-67(107-49(3)122)81(138)72(129)56(38-113)149-98/h34,36,54-65,67-106,113-121,127,129-145H,8-33,35,37-48H2,1-7H3,(H,107,122)(H,108,123)(H,109,124)(H,110,125)(H,111,126)(H,112,128)/b36-34+/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](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[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]7NC(=O)C)[C@H]6O)[C@H]5NC(=O)C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[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]7NC(=O)C)[C@H]6O)[C@H]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC