LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3Galβ1-3GlcNAcβ1-3(Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0504BI06

Formula

C₁₀₆H₁₈₉N₅O₄₈

Exact Mass

Calculate m/z

2300.250215

Sum Composition

Hex(5)-HexNAc(4)-Cer 44:1;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)

YOGOGZNIEFKPHB-NHTQCTSCSA-N

InChi (Click to copy)

InChI=1S/C106H189N5O48/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-70(125)111-59(60(124)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)53-142-102-87(138)85(136)91(68(52-119)151-102)153-104-88(139)96(81(132)66(50-117)149-104)158-100-74(110-58(6)123)94(79(130)65(49-116)146-100)156-106-90(141)97(82(133)69(152-106)54-143-98-72(108-56(4)121)92(77(128)63(47-114)144-98)154-103-86(137)84(135)76(127)62(46-113)148-103)159-101-73(109-57(5)122)93(78(129)64(48-115)147-101)155-105-89(140)95(80(131)67(51-118)150-105)157-99-71(107-55(3)120)83(134)75(126)61(45-112)145-99/h41,43,59-69,71-106,112-119,124,126-141H,7-40,42,44-54H2,1-6H3,(H,107,120)(H,108,121)(H,109,122)(H,110,123)(H,111,125)/b43-41+/t59-,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,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]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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC