LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3Galβ1-3GlcNAcβ1-3(Fucα1-2Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0504BJ03

Formula

C₁₀₆H₁₈₇N₅O₅₂

Exact Mass

Calculate m/z

2362.214225

Sum Composition

Hex(5)-HexNAc(4)-Fuc-Cer 38:1;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)

DZYLLANSDXALCA-LHROJXSBSA-N

InChi (Click to copy)

InChI=1S/C106H187N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-66(125)111-55(56(124)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)48-144-101-85(140)83(138)89(64(47-119)154-101)156-103-86(141)94(78(133)62(45-117)151-103)161-99-70(110-54(7)123)92(76(131)61(44-116)149-99)158-105-88(143)95(162-100-69(109-53(6)122)91(75(130)60(43-115)150-100)157-104-87(142)93(77(132)63(46-118)152-104)160-98-67(107-51(4)120)80(135)72(127)57(40-112)148-98)79(134)65(155-105)49-145-97-68(108-52(5)121)90(74(129)59(42-114)147-97)159-106-96(82(137)73(128)58(41-113)153-106)163-102-84(139)81(136)71(126)50(3)146-102/h36,38,50,55-65,67-106,112-119,124,126-143H,8-35,37,39-49H2,1-7H3,(H,107,120)(H,108,121)(H,109,122)(H,110,123)(H,111,125)/b38-36+/t50-,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+/m1/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]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC