LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3Galβ1-4GlcNAcβ1-3(Fucα1-2Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0505EF06

Formula

C₁₁₂H₁₉₉N₅O₅₂

Exact Mass

Calculate m/z

2446.308125

Sum Composition

Hex(5)-HexNAc(4)-Fuc-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)

ZOLMGTROIAKZMQ-XUYNBISOSA-N

InChi (Click to copy)

InChI=1S/C112H199N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-72(131)117-61(62(130)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)54-150-107-91(146)89(144)98(70(53-125)160-107)164-110-93(148)100(81(136)66(49-121)155-110)167-105-75(115-59(6)128)86(141)96(69(52-124)158-105)163-111-94(149)101(168-106-76(116-60(7)129)85(140)95(68(51-123)159-106)162-109-92(147)99(80(135)65(48-120)154-109)166-104-73(113-57(4)126)83(138)78(133)63(46-118)153-104)82(137)71(161-111)55-151-103-74(114-58(5)127)84(139)97(67(50-122)157-103)165-112-102(88(143)79(134)64(47-119)156-112)169-108-90(145)87(142)77(132)56(3)152-108/h42,44,56,61-71,73-112,118-125,130,132-149H,8-41,43,45-55H2,1-7H3,(H,113,126)(H,114,127)(H,115,128)(H,116,129)(H,117,131)/b44-42+/t56-,61+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,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-,109+,110+,111+,112+/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]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](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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC