LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galβ1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0505CD02

Formula

C₁₁₀H₁₉₃N₅O₅₇

Exact Mass

Calculate m/z

2496.23575

Sum Composition

Hex(6)-HexNAc(4)-Fuc-Cer 36:1;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)

ZPYHDJCPDARQBT-QVSBBHIESA-N

InChi (Click to copy)

InChI=1S/C110H193N5O57/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-66(131)115-54(55(130)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)48-151-104-85(146)82(143)93(64(46-124)162-104)166-109-87(148)97(74(135)58(40-118)156-109)170-102-69(113-52(6)128)78(139)91(62(44-122)160-102)164-107-86(147)96(73(134)57(39-117)154-107)169-101-68(112-51(5)127)79(140)92(63(45-123)159-101)165-108-88(149)99(76(137)59(41-119)155-108)172-103-70(114-53(7)129)95(168-105-83(144)80(141)71(132)49(3)152-105)94(65(47-125)161-103)167-110-89(150)98(75(136)60(42-120)157-110)171-100-67(111-50(4)126)77(138)90(61(43-121)158-100)163-106-84(145)81(142)72(133)56(38-116)153-106/h34,36,49,54-65,67-110,116-125,130,132-150H,8-33,35,37-48H2,1-7H3,(H,111,126)(H,112,127)(H,113,128)(H,114,129)(H,115,131)/b36-34+/t49-,54+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,67-,68-,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+/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](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]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9NC(=O)C)[C@H]8O)[C@H](O[C@H]8O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]8O)[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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC