LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3(GalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0504BO01

Formula

C₁₁₆H₂₀₂N₆O₆₁

Exact Mass

Calculate m/z

2655.288909

Sum Composition

Hex(5)-HexNAc(5)-Fuc(2)-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

AJJCRIQIWAENLN-HQIOFMNESA-N

InChi (Click to copy)

InChI=1S/C116H202N6O61/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-57(137)56(122-68(138)37-35-33-31-29-27-25-23-21-19-17-15-13-11-2)47-160-110-92(157)89(154)95(66(46-131)172-110)174-113-93(158)99(81(146)63(43-128)169-113)178-108-72(120-54(8)135)97(79(144)61(41-126)167-108)175-114-94(159)100(179-109-73(121-55(9)136)98(80(145)62(42-127)168-109)177-116-104(183-112-91(156)88(153)75(140)50(4)163-112)102(83(148)65(45-130)171-116)181-107-70(118-52(6)133)86(151)77(142)59(39-124)166-107)84(149)67(173-114)48-161-105-71(119-53(7)134)96(78(143)60(40-125)164-105)176-115-103(182-111-90(155)87(152)74(139)49(3)162-111)101(82(147)64(44-129)170-115)180-106-69(117-51(5)132)85(150)76(141)58(38-123)165-106/h34,36,49-50,56-67,69-116,123-131,137,139-159H,10-33,35,37-48H2,1-9H3,(H,117,132)(H,118,133)(H,119,134)(H,120,135)(H,121,136)(H,122,138)/b36-34+/t49-,50-,56+,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-,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](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]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](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)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC