LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Fucα1-2Galβ1-4GlcNAcβ1-3(GalNAcα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0505EG04

Formula

C₁₀₈H₁₉₁N₅O₅₂

Exact Mass

Calculate m/z

2390.245525

Sum Composition

Hex(5)-HexNAc(4)-Fuc-Cer 40:1;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)

GBZNLTWVKBVIAQ-PQODIKGZSA-N

InChi (Click to copy)

InChI=1S/C108H191N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-68(127)113-57(58(126)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)50-146-103-87(142)85(140)94(66(49-121)156-103)160-106-89(144)96(77(132)62(45-117)151-106)163-101-71(111-55(6)124)81(136)92(64(47-119)154-101)159-107-90(145)97(164-102-72(112-56(7)125)82(137)93(65(48-120)155-102)161-108-98(84(139)75(130)60(43-115)152-108)165-104-86(141)83(138)73(128)52(3)148-104)78(133)67(157-107)51-147-99-70(110-54(5)123)80(135)91(63(46-118)153-99)158-105-88(143)95(76(131)61(44-116)150-105)162-100-69(109-53(4)122)79(134)74(129)59(42-114)149-100/h38,40,52,57-67,69-108,114-121,126,128-145H,8-37,39,41-51H2,1-7H3,(H,109,122)(H,110,123)(H,111,124)(H,112,125)(H,113,127)/b40-38+/t52-,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-,104-,105+,106+,107+,108+/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]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]7NC(=O)C)[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]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC