LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3(Fucα1-2Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0504BM03

Formula

C₁₁₂H₁₉₇N₅O₅₆

Exact Mass

Calculate m/z

2508.272135

Sum Composition

Hex(5)-HexNAc(4)-Fuc(2)-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)

PSUVLGXWHWLLHK-NTQLUJNKSA-N

InChi (Click to copy)

InChI=1S/C112H197N5O56/c1-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-68(131)117-57(58(130)39-37-35-33-31-29-27-22-20-18-16-14-12-10-2)49-152-106-90(149)87(146)93(66(48-125)163-106)165-109-91(150)97(80(139)64(46-123)160-109)169-104-71(115-55(7)128)95(78(137)62(44-121)158-104)166-110-92(151)98(82(141)67(164-110)50-153-102-70(114-54(6)127)94(77(136)61(43-120)156-102)167-111-100(86(145)76(135)60(42-119)161-111)172-107-88(147)84(143)73(132)51(3)154-107)170-105-72(116-56(8)129)96(79(138)63(45-122)159-105)168-112-101(173-108-89(148)85(144)74(133)52(4)155-108)99(81(140)65(47-124)162-112)171-103-69(113-53(5)126)83(142)75(134)59(41-118)157-103/h37,39,51-52,57-67,69-112,118-125,130,132-151H,9-36,38,40-50H2,1-8H3,(H,113,126)(H,114,127)(H,115,128)(H,116,129)(H,117,131)/b39-37+/t51-,52-,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-,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](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[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]5NC(=O)C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[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]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC