LIPID MAPS

Structure Database (LMSD)

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Common Name

H4(d18:1/22:0)

Systematic Name

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

Synonyms

LM ID

LMSP0505EO04

Formula

C₁₁₄H₂₀₁N₅O₅₇

Exact Mass

Calculate m/z

2552.29835

Sum Composition

Hex(6)-HexNAc(4)-Fuc-Cer 40:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

YVYVYDPWIWXIPW-MEXIQIAVSA-N

InChi (Click to copy)

InChI=1S/C114H201N5O57/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-70(134)119-58(59(133)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)51-155-108-91(151)88(148)99(68(50-128)166-108)171-112-93(153)101(79(139)63(45-123)160-112)174-105-72(116-55(5)130)83(143)97(66(48-126)163-105)170-113-94(154)102(80(140)69(167-113)52-156-104-71(115-54(4)129)81(141)95(64(46-124)162-104)168-110-90(150)86(146)76(136)60(42-120)158-110)175-107-73(117-56(6)131)82(142)96(65(47-125)164-107)169-111-92(152)100(78(138)62(44-122)159-111)173-106-74(118-57(7)132)84(144)98(67(49-127)165-106)172-114-103(87(147)77(137)61(43-121)161-114)176-109-89(149)85(145)75(135)53(3)157-109/h38,40,53,58-69,71-114,120-128,133,135-154H,8-37,39,41-52H2,1-7H3,(H,115,129)(H,116,130)(H,117,131)(H,118,132)(H,119,134)/b40-38+/t53-,58+,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+,106+,107+,108-,109-,110+,111+,112+,113+,114+/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](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]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O[C@H]8O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]8O)[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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC