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(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0504BM08

Formula

C₁₁₈H₂₀₇N₅O₅₆

Exact Mass

Calculate m/z

2590.350385

Sum Composition

Hex(5)-HexNAc(4)-Fuc(2)-Cer 44:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

VJLQIWACCJNNTM-LRRXXAEMSA-N

InChi (Click to copy)

InChI=1S/C118H207N5O56/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-74(137)123-63(64(136)45-43-41-39-37-35-33-22-20-18-16-14-12-10-2)55-158-112-96(155)93(152)99(72(54-131)169-112)171-115-97(156)103(86(145)70(52-129)166-115)175-110-77(121-61(7)134)101(84(143)68(50-127)164-110)172-116-98(157)104(88(147)73(170-116)56-159-108-76(120-60(6)133)100(83(142)67(49-126)162-108)173-117-106(92(151)82(141)66(48-125)167-117)178-113-94(153)90(149)79(138)57(3)160-113)176-111-78(122-62(8)135)102(85(144)69(51-128)165-111)174-118-107(179-114-95(154)91(150)80(139)58(4)161-114)105(87(146)71(53-130)168-118)177-109-75(119-59(5)132)89(148)81(140)65(47-124)163-109/h23-24,43,45,57-58,63-73,75-118,124-131,136,138-157H,9-22,25-42,44,46-56H2,1-8H3,(H,119,132)(H,120,133)(H,121,134)(H,122,135)(H,123,137)/b24-23-,45-43+/t57-,58-,63+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,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+,117+,118+/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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC