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(d18:1/22:0)

Synonyms

LM ID

LMSP0601GO04

Formula

C₁₀₇H₁₈₈N₆O₅₁

Exact Mass

Calculate m/z

2373.230209

Sum Composition

Hex(4)-HexNAc(4)-NeuAc-Cer 40:1;O2

Status

Computationally Generated

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

LMIQQPZJEPBCRW-IKJPOTGYSA-N

InChi (Click to copy)

InChI=1S/C107H188N6O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-70(130)113-58(59(127)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)51-147-102-86(141)85(140)91(67(49-120)154-102)158-104-88(143)96(162-103-87(142)95(80(135)65(47-118)152-103)161-101-75(112-57(7)126)93(79(134)64(46-117)151-101)160-100-73(110-55(5)124)83(138)78(133)63(45-116)150-100)81(136)69(156-104)52-148-98-74(111-56(6)125)84(139)90(66(48-119)153-98)157-105-89(144)97(92(68(50-121)155-105)159-99-72(109-54(4)123)82(137)77(132)62(44-115)149-99)164-107(106(145)146)42-60(128)71(108-53(3)122)94(163-107)76(131)61(129)43-114/h38,40,58-69,71-105,114-121,127-129,131-144H,8-37,39,41-52H2,1-7H3,(H,108,122)(H,109,123)(H,110,124)(H,111,125)(H,112,126)(H,113,130)(H,145,146)/b40-38+/t58-,59+,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-,107-/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC