LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3GalNAcβ1-3Galα1-3(NeuAcα2-3(GalNAcβ1-4)Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0601GO03

Formula

C₁₀₅H₁₈₄N₆O₅₁

Exact Mass

Calculate m/z

2345.198909

Sum Composition

Hex(4)-HexNAc(4)-NeuAc-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

AETNITCSHDCRLE-WHZBFQHQSA-N

InChi (Click to copy)

InChI=1S/C105H184N6O51/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-68(128)111-56(57(125)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)49-145-100-84(139)83(138)89(65(47-118)152-100)156-102-86(141)94(160-101-85(140)93(78(133)63(45-116)150-101)159-99-73(110-55(7)124)91(77(132)62(44-115)149-99)158-98-71(108-53(5)122)81(136)76(131)61(43-114)148-98)79(134)67(154-102)50-146-96-72(109-54(6)123)82(137)88(64(46-117)151-96)155-103-87(142)95(90(66(48-119)153-103)157-97-70(107-52(4)121)80(135)75(130)60(42-113)147-97)162-105(104(143)144)40-58(126)69(106-51(3)120)92(161-105)74(129)59(127)41-112/h36,38,56-67,69-103,112-119,125-127,129-142H,8-35,37,39-50H2,1-7H3,(H,106,120)(H,107,121)(H,108,122)(H,109,123)(H,110,124)(H,111,128)(H,143,144)/b38-36+/t56-,57+,58-,59+,60+,61+,62+,63+,64+,65+,66+,67+,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-,105-/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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[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](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H]4NC(=O)C)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC