LIPID MAPS

Structure Database (LMSD)

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Common Name

H4(d18:1/24:1(15Z))

Systematic Name

Fucα1-2Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0505EO07

Formula

C₁₁₆H₂₀₃N₅O₅₇

Exact Mass

Calculate m/z

2578.314

Sum Composition

Hex(6)-HexNAc(4)-Fuc-Cer 42:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

MSLSIBOIINSJBO-JZCQPREHSA-N

InChi (Click to copy)

InChI=1S/C116H203N5O57/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-72(136)121-60(61(135)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)53-157-110-93(153)90(150)101(70(52-130)168-110)173-114-95(155)103(81(141)65(47-125)162-114)176-107-74(118-57(5)132)85(145)99(68(50-128)165-107)172-115-96(156)104(82(142)71(169-115)54-158-106-73(117-56(4)131)83(143)97(66(48-126)164-106)170-112-92(152)88(148)78(138)62(44-122)160-112)177-109-75(119-58(6)133)84(144)98(67(49-127)166-109)171-113-94(154)102(80(140)64(46-124)161-113)175-108-76(120-59(7)134)86(146)100(69(51-129)167-108)174-116-105(89(149)79(139)63(45-123)163-116)178-111-91(151)87(147)77(137)55(3)159-111/h22-23,40,42,55,60-71,73-116,122-130,135,137-156H,8-21,24-39,41,43-54H2,1-7H3,(H,117,131)(H,118,132)(H,119,133)(H,120,134)(H,121,136)/b23-22-,42-40+/t55-,60+,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+,113+,114+,115+,116+/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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC