LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GlcNAcβ1-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0505BP03

Formula

C₁₀₆H₁₈₇N₅O₅₃

Exact Mass

Calculate m/z

2378.20914

Sum Composition

Hex(6)-HexNAc(4)-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)

CXLJNURYQRXVSP-JMYNMZCASA-N

InChi (Click to copy)

InChI=1S/C106H187N5O53/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-66(126)111-54(55(125)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)48-145-101-84(140)82(138)92(64(47-120)155-101)160-105-86(142)94(74(130)59(42-115)151-105)162-99-69(109-52(5)123)80(136)91(63(46-119)153-99)159-106-88(144)96(163-100-70(110-53(6)124)79(135)90(62(45-118)154-100)158-103-85(141)93(73(129)58(41-114)149-103)161-98-67(107-50(3)121)77(133)71(127)56(39-112)147-98)76(132)65(156-106)49-146-97-68(108-51(4)122)78(134)89(61(44-117)152-97)157-104-87(143)95(75(131)60(43-116)150-104)164-102-83(139)81(137)72(128)57(40-113)148-102/h35,37,54-65,67-106,112-120,125,127-144H,7-34,36,38-49H2,1-6H3,(H,107,121)(H,108,122)(H,109,123)(H,110,124)(H,111,126)/b37-35+/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]7NC(=O)C)[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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC